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

C32H43ClF2N6 — CID 164918389

IUPAC7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C5CCN(C(C)C)CC5)c4)ncnc3nc2Cl)CC1
InChIInChI=1S/C32H43ClF2N6/c1-20(2)40-13-9-23(10-14-40)27-18-28-30(36-19-37-31(28)39-29(27)33)38-22(5)24-7-6-8-26(17-24)32(34,35)25-11-15-41(16-12-25)21(3)4/h6-8,17-23,25H,9-16H2,1-5H3,(H,36,37,38,39)/t22-/m1/s1
InChIKeyUPMMMWWSYUFLDT-JOCHJYFZSA-N
MW585.19 g/mol
LogP7.65
Rot. Bonds8

About 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918389) has the molecular formula C32H43ClF2N6 and a molecular weight of 585.19 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918389
Molecular FormulaC32H43ClF2N6
Molecular Weight585.19 g/mol
Exact Mass584.32
IUPAC Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C5CCN(C(C)C)CC5)c4)ncnc3nc2Cl)CC1
InChIInChI=1S/C32H43ClF2N6/c1-20(2)40-13-9-23(10-14-40)27-18-28-30(36-19-37-31(28)39-29(27)33)38-22(5)24-7-6-8-26(17-24)32(34,35)25-11-15-41(16-12-25)21(3)4/h6-8,17-23,25H,9-16H2,1-5H3,(H,36,37,38,39)/t22-/m1/s1
InChIKeyUPMMMWWSYUFLDT-JOCHJYFZSA-N
XLogP7.65
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.19
LogP ≤ 57.65
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]phenyl]ethyl]-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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918389) is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-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]phenyl]ethyl]-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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is CC(C)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)C5CCN(C(C)C)CC5)c4)ncnc3nc2Cl)CC1.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is UPMMMWWSYUFLDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H43ClF2N6/c1-20(2)40-13-9-23(10-14-40)27-18-28-30(36-19-37-31(28)39-29(27)33)38-22(5)24-7-6-8-26(17-24)32(34,35)25-11-15-41(16-12-25)21(3)4/h6-8,17-23,25H,9-16H2,1-5H3,(H,36,37,38,39)/t22-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 585.19 g/mol, XLogP of 7.65, 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]phenyl]ethyl]-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).