N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C29H26F2N6O2 — CID 139446235

IUPACN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C29H26F2N6O2/c1-16-19(5-4-9-32-16)20-12-25(37-15-17-11-18(37)14-34-17)24(13-22(20)31)36-29(38)23-8-10-33-28(35-23)27-21(30)6-3-7-26(27)39-2/h3-10,12-13,17-18,34H,11,14-15H2,1-2H3,(H,36,38)/t17-,18-/m0/s1
InChIKeyJBFWLYUTIKICBY-ROUUACIJSA-N
MW528.56 g/mol
LogP4.60
Rot. Bonds6

About N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446235) has the molecular formula C29H26F2N6O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446235
Molecular FormulaC29H26F2N6O2
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC NameN-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIInChI=1S/C29H26F2N6O2/c1-16-19(5-4-9-32-16)20-12-25(37-15-17-11-18(37)14-34-17)24(13-22(20)31)36-29(38)23-8-10-33-28(35-23)27-21(30)6-3-7-26(27)39-2/h3-10,12-13,17-18,34H,11,14-15H2,1-2H3,(H,36,38)/t17-,18-/m0/s1
InChIKeyJBFWLYUTIKICBY-ROUUACIJSA-N
XLogP4.60
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446235) is N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1.
What is the InChIKey of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is JBFWLYUTIKICBY-ROUUACIJSA-N. The full InChI is InChI=1S/C29H26F2N6O2/c1-16-19(5-4-9-32-16)20-12-25(37-15-17-11-18(37)14-34-17)24(13-22(20)31)36-29(38)23-8-10-33-28(35-23)27-21(30)6-3-7-26(27)39-2/h3-10,12-13,17-18,34H,11,14-15H2,1-2H3,(H,36,38)/t17-,18-/m0/s1.
What are the key properties of N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).