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

C33H46F2N6O — CID 167376117

IUPACN-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(NC(C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C33H46F2N6O/c1-21(2)40-14-10-24(11-15-40)28-19-29-30(36-20-37-31(29)39-32(28)42-6)38-23(5)25-8-7-9-27(18-25)33(34,35)26-12-16-41(17-13-26)22(3)4/h7-9,18-24,26H,10-17H2,1-6H3,(H,36,37,38,39)
InChIKeyXOIIUXOTBMSJQG-UHFFFAOYSA-N
MW580.77 g/mol
LogP7.01
Rot. Bonds9

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

N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 167376117) has the molecular formula C33H46F2N6O and a molecular weight of 580.77 g/mol. Its IUPAC name is N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID167376117
Molecular FormulaC33H46F2N6O
Molecular Weight580.77 g/mol
Exact Mass580.37
IUPAC NameN-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(NC(C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C33H46F2N6O/c1-21(2)40-14-10-24(11-15-40)28-19-29-30(36-20-37-31(29)39-32(28)42-6)38-23(5)25-8-7-9-27(18-25)33(34,35)26-12-16-41(17-13-26)22(3)4/h7-9,18-24,26H,10-17H2,1-6H3,(H,36,37,38,39)
InChIKeyXOIIUXOTBMSJQG-UHFFFAOYSA-N
XLogP7.01
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 167376117) is N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is COc1nc2ncnc(NC(C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3)c2cc1C1CCN(C(C)C)CC1.
What is the InChIKey of N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is XOIIUXOTBMSJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N6O/c1-21(2)40-14-10-24(11-15-40)28-19-29-30(36-20-37-31(29)39-32(28)42-6)38-23(5)25-8-7-9-27(18-25)33(34,35)26-12-16-41(17-13-26)22(3)4/h7-9,18-24,26H,10-17H2,1-6H3,(H,36,37,38,39).
What are the key properties of N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 580.77 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167376117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).