7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C33H44ClF3N6 — CID 164919207

IUPAC7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCN(C(C)C)CC3)c2F)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
InChIInChI=1S/C33H44ClF3N6/c1-19(2)42-14-10-23(11-15-42)26-18-27-31(39-22(6)40-32(27)41-30(26)34)38-21(5)25-8-7-9-28(29(25)35)33(36,37)24-12-16-43(17-13-24)20(3)4/h7-9,18-21,23-24H,10-17H2,1-6H3,(H,38,39,40,41)/t21-/m1/s1
InChIKeyCTIOWWIBSUDNKY-OAQYLSRUSA-N
MW617.20 g/mol
LogP8.10
Rot. Bonds8

About 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919207) has the molecular formula C33H44ClF3N6 and a molecular weight of 617.20 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164919207
Molecular FormulaC33H44ClF3N6
Molecular Weight617.20 g/mol
Exact Mass616.33
IUPAC Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCN(C(C)C)CC3)c2F)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
InChIInChI=1S/C33H44ClF3N6/c1-19(2)42-14-10-23(11-15-42)26-18-27-31(39-22(6)40-32(27)41-30(26)34)38-21(5)25-8-7-9-28(29(25)35)33(36,37)24-12-16-43(17-13-24)20(3)4/h7-9,18-21,23-24H,10-17H2,1-6H3,(H,38,39,40,41)/t21-/m1/s1
InChIKeyCTIOWWIBSUDNKY-OAQYLSRUSA-N
XLogP8.10
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.20
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164919207) is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCN(C(C)C)CC3)c2F)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is CTIOWWIBSUDNKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H44ClF3N6/c1-19(2)42-14-10-23(11-15-42)26-18-27-31(39-22(6)40-32(27)41-30(26)34)38-21(5)25-8-7-9-28(29(25)35)33(36,37)24-12-16-43(17-13-24)20(3)4/h7-9,18-21,23-24H,10-17H2,1-6H3,(H,38,39,40,41)/t21-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 617.20 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).