4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide

C73H86F12N14O8S3 — CID 157177452

IUPAC4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3(CC(=O)O)CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCC2CCN(S(C)(=O)=O)CC2)c1F)C1CC1.CC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(NS(=O)(=O)C(C)(F)F)cc2)c1F)C1CC1
InChIInChI=1S/C25H25F6N5O2S.C24H32F3N5O2S.C24H29F3N4O4S/c1-15(17-5-7-18(8-6-17)25(29,30)31)36(20-11-12-20)23-21(26)22(33-14-34-23)32-13-16-3-9-19(10-4-16)35-39(37,38)24(2,27)28;1-16(18-4-6-19(7-5-18)24(2,26)27)32(20-8-9-20)23-21(25)22(29-15-30-23)28-14-17-10-12-31(13-11-17)35(3,33)34;1-23(26,27)17-4-2-16(3-5-17)13-31(18-6-7-18)22-20(25)21(29-15-30-22)28-14-24(12-19(32)33)8-10-36(34,35)11-9-24/h3-10,14-15,20,35H,11-13H2,1-2H3,(H,32,33,34);4-7,15-17,20H,8-14H2,1-3H3,(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyAOEHOHJZSZCMGH-UHFFFAOYSA-N
MW1611.76 g/mol
LogP14.85
Rot. Bonds29

About 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide

4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide (PubChem CID 157177452) has the molecular formula C73H86F12N14O8S3 and a molecular weight of 1611.76 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide
PubChem CID157177452
Molecular FormulaC73H86F12N14O8S3
Molecular Weight1611.76 g/mol
Exact Mass1610.57
IUPAC Name4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3(CC(=O)O)CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCC2CCN(S(C)(=O)=O)CC2)c1F)C1CC1.CC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(NS(=O)(=O)C(C)(F)F)cc2)c1F)C1CC1
InChIInChI=1S/C25H25F6N5O2S.C24H32F3N5O2S.C24H29F3N4O4S/c1-15(17-5-7-18(8-6-17)25(29,30)31)36(20-11-12-20)23-21(26)22(33-14-34-23)32-13-16-3-9-19(10-4-16)35-39(37,38)24(2,27)28;1-16(18-4-6-19(7-5-18)24(2,26)27)32(20-8-9-20)23-21(25)22(29-15-30-23)28-14-17-10-12-31(13-11-17)35(3,33)34;1-23(26,27)17-4-2-16(3-5-17)13-31(18-6-7-18)22-20(25)21(29-15-30-22)28-14-24(12-19(32)33)8-10-36(34,35)11-9-24/h3-10,14-15,20,35H,11-13H2,1-2H3,(H,32,33,34);4-7,15-17,20H,8-14H2,1-3H3,(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyAOEHOHJZSZCMGH-UHFFFAOYSA-N
XLogP14.85
TPSA278.14 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.76
LogP ≤ 514.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide with MolForge

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Related Compounds

4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 157298359
4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 159148807
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(4,4-dioxo-1,4-oxathian-2-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine
CID 159550637
4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine
CID 161066942

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide?
The IUPAC name of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide (CID 157177452) is 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide?
The canonical SMILES for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide is CC(F)(F)c1ccc(CN(c2ncnc(NCC3(CC(=O)O)CCS(=O)(=O)CC3)c2F)C2CC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCC2CCN(S(C)(=O)=O)CC2)c1F)C1CC1.CC(c1ccc(C(F)(F)F)cc1)N(c1ncnc(NCc2ccc(NS(=O)(=O)C(C)(F)F)cc2)c1F)C1CC1.
What is the InChIKey of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide?
The InChIKey is AOEHOHJZSZCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O2S.C24H32F3N5O2S.C24H29F3N4O4S/c1-15(17-5-7-18(8-6-17)25(29,30)31)36(20-11-12-20)23-21(26)22(33-14-34-23)32-13-16-3-9-19(10-4-16)35-39(37,38)24(2,27)28;1-16(18-4-6-19(7-5-18)24(2,26)27)32(20-8-9-20)23-21(25)22(29-15-30-23)28-14-17-10-12-31(13-11-17)35(3,33)34;1-23(26,27)17-4-2-16(3-5-17)13-31(18-6-7-18)22-20(25)21(29-15-30-22)28-14-24(12-19(32)33)8-10-36(34,35)11-9-24/h3-10,14-15,20,35H,11-13H2,1-2H3,(H,32,33,34);4-7,15-17,20H,8-14H2,1-3H3,(H,28,29,30);2-5,15,18H,6-14H2,1H3,(H,32,33)(H,28,29,30).
What are the key properties of 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide?
4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide has a molecular weight of 1611.76 g/mol, XLogP of 14.85, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide is sourced from PubChem (CID 157177452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).