N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C48H52F6N12O6 — CID 87952987

IUPACN-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(C)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H29F3N6O3.C22H23F3N6O3/c1-17-22-14-18(32-23(36)16-37-20-4-6-21(7-5-20)38-26(27,28)29)15-30-24(22)33-25(31-17)35-12-8-19(9-13-35)34-10-2-3-11-34;1-14-18-11-15(12-26-20(18)29-21(27-14)31-9-7-30(2)8-10-31)28-19(32)13-33-16-3-5-17(6-4-16)34-22(23,24)25/h4-7,14-15,19H,2-3,8-13,16H2,1H3,(H,32,36);3-6,11-12H,7-10,13H2,1-2H3,(H,28,32)
InChIKeyGBTABIPQKAKUES-UHFFFAOYSA-N
MW1007.01 g/mol
LogP7.32
Rot. Bonds13

About N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 87952987) has the molecular formula C48H52F6N12O6 and a molecular weight of 1007.01 g/mol. Its IUPAC name is N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID87952987
Molecular FormulaC48H52F6N12O6
Molecular Weight1007.01 g/mol
Exact Mass1006.40
IUPAC NameN-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(C)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H29F3N6O3.C22H23F3N6O3/c1-17-22-14-18(32-23(36)16-37-20-4-6-21(7-5-20)38-26(27,28)29)15-30-24(22)33-25(31-17)35-12-8-19(9-13-35)34-10-2-3-11-34;1-14-18-11-15(12-26-20(18)29-21(27-14)31-9-7-30(2)8-10-31)28-19(32)13-33-16-3-5-17(6-4-16)34-22(23,24)25/h4-7,14-15,19H,2-3,8-13,16H2,1H3,(H,32,36);3-6,11-12H,7-10,13H2,1-2H3,(H,28,32)
InChIKeyGBTABIPQKAKUES-UHFFFAOYSA-N
XLogP7.32
TPSA185.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.01
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 87952987) is N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.Cc1nc(N2CCN(C)CC2)nc2ncc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is GBTABIPQKAKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3.C22H23F3N6O3/c1-17-22-14-18(32-23(36)16-37-20-4-6-21(7-5-20)38-26(27,28)29)15-30-24(22)33-25(31-17)35-12-8-19(9-13-35)34-10-2-3-11-34;1-14-18-11-15(12-26-20(18)29-21(27-14)31-9-7-30(2)8-10-31)28-19(32)13-33-16-3-5-17(6-4-16)34-22(23,24)25/h4-7,14-15,19H,2-3,8-13,16H2,1H3,(H,32,36);3-6,11-12H,7-10,13H2,1-2H3,(H,28,32).
What are the key properties of N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 1007.01 g/mol, XLogP of 7.32, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 87952987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).