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

C33H45ClF2N6 — CID 164918766

IUPAC7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]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)c2)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
InChIInChI=1S/C33H45ClF2N6/c1-20(2)41-14-10-24(11-15-41)28-19-29-31(38-23(6)39-32(29)40-30(28)34)37-22(5)25-8-7-9-27(18-25)33(35,36)26-12-16-42(17-13-26)21(3)4/h7-9,18-22,24,26H,10-17H2,1-6H3,(H,37,38,39,40)/t22-/m1/s1
InChIKeySXNJGCDZEWOHME-JOCHJYFZSA-N
MW599.21 g/mol
LogP7.96
Rot. Bonds8

About 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]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]phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918766) has the molecular formula C33H45ClF2N6 and a molecular weight of 599.21 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]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]phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918766
Molecular FormulaC33H45ClF2N6
Molecular Weight599.21 g/mol
Exact Mass598.34
IUPAC Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]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)c2)c2cc(C3CCN(C(C)C)CC3)c(Cl)nc2n1
InChIInChI=1S/C33H45ClF2N6/c1-20(2)41-14-10-24(11-15-41)28-19-29-31(38-23(6)39-32(29)40-30(28)34)37-22(5)25-8-7-9-27(18-25)33(35,36)26-12-16-42(17-13-26)21(3)4/h7-9,18-22,24,26H,10-17H2,1-6H3,(H,37,38,39,40)/t22-/m1/s1
InChIKeySXNJGCDZEWOHME-JOCHJYFZSA-N
XLogP7.96
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.21
LogP ≤ 57.96
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]-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]phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918766) is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]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]phenyl]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]phenyl]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)c2)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]phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is SXNJGCDZEWOHME-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H45ClF2N6/c1-20(2)41-14-10-24(11-15-41)28-19-29-31(38-23(6)39-32(29)40-30(28)34)37-22(5)25-8-7-9-27(18-25)33(35,36)26-12-16-42(17-13-26)21(3)4/h7-9,18-22,24,26H,10-17H2,1-6H3,(H,37,38,39,40)/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]-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]phenyl]ethyl]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 599.21 g/mol, XLogP of 7.96, 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]-2-methyl-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).