N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C33H35FN4O4 — CID 155288271

IUPACN-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC[C@@H]1O
InChIInChI=1S/C33H35FN4O4/c1-19-22(21-14-27(34)25(31(15-21)42-4)17-36-29-12-7-13-30(29)39)8-5-9-23(19)24-10-6-11-28(20(24)2)37-32(40)26-16-35-18-38(3)33(26)41/h5-6,8-11,14-16,18,29-30,36,39H,7,12-13,17H2,1-4H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyUPCHPEIVIPQQQC-IHLOFXLRSA-N
MW570.67 g/mol
LogP5.13
Rot. Bonds8

About N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288271) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID155288271
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC NameN-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC[C@@H]1O
InChIInChI=1S/C33H35FN4O4/c1-19-22(21-14-27(34)25(31(15-21)42-4)17-36-29-12-7-13-30(29)39)8-5-9-23(19)24-10-6-11-28(20(24)2)37-32(40)26-16-35-18-38(3)33(26)41/h5-6,8-11,14-16,18,29-30,36,39H,7,12-13,17H2,1-4H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyUPCHPEIVIPQQQC-IHLOFXLRSA-N
XLogP5.13
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288271) is N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC[C@@H]1O.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is UPCHPEIVIPQQQC-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-19-22(21-14-27(34)25(31(15-21)42-4)17-36-29-12-7-13-30(29)39)8-5-9-23(19)24-10-6-11-28(20(24)2)37-32(40)26-16-35-18-38(3)33(26)41/h5-6,8-11,14-16,18,29-30,36,39H,7,12-13,17H2,1-4H3,(H,37,40)/t29-,30+/m1/s1.
What are the key properties of N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).