2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

C25H32F6N6O3 — CID 87535151

IUPAC2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)ncc2C(N)=O)CC1(C)C
InChIInChI=1S/C25H32F6N6O3/c1-22(2)9-15(10-23(3,4)37(22)5)34-20-18(19(32)38)11-33-21(36-20)35-14-6-16(39-12-24(26,27)28)8-17(7-14)40-13-25(29,30)31/h6-8,11,15H,9-10,12-13H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyGMMSHEAZERHQCQ-UHFFFAOYSA-N
MW578.56 g/mol
LogP5.26
Rot. Bonds9

About 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 87535151) has the molecular formula C25H32F6N6O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID87535151
Molecular FormulaC25H32F6N6O3
Molecular Weight578.56 g/mol
Exact Mass578.24
IUPAC Name2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)ncc2C(N)=O)CC1(C)C
InChIInChI=1S/C25H32F6N6O3/c1-22(2)9-15(10-23(3,4)37(22)5)34-20-18(19(32)38)11-33-21(36-20)35-14-6-16(39-12-24(26,27)28)8-17(7-14)40-13-25(29,30)31/h6-8,11,15H,9-10,12-13H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
InChIKeyGMMSHEAZERHQCQ-UHFFFAOYSA-N
XLogP5.26
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665094
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
2-[4-ethoxy-3-(5-ethyltetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665771
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
2-[3-(4-methoxy-5-propyl-5H-tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 89406435
2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616
2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
CID 68665827
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 87535151) is 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is CN1C(C)(C)CC(Nc2nc(Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)ncc2C(N)=O)CC1(C)C.
What is the InChIKey of 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is GMMSHEAZERHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N6O3/c1-22(2)9-15(10-23(3,4)37(22)5)34-20-18(19(32)38)11-33-21(36-20)35-14-6-16(39-12-24(26,27)28)8-17(7-14)40-13-25(29,30)31/h6-8,11,15H,9-10,12-13H2,1-5H3,(H2,32,38)(H2,33,34,35,36).
What are the key properties of 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 87535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).