N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide

C33H45FN10O3 — CID 89456329

IUPACN-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide
SMILESCNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)[nH]2)cc(N2CC[C@@](OC)(C(=O)NC3CCCCC3)C2)n1
InChIInChI=1S/C33H45FN10O3/c1-36-32-41-25(17-27(42-32)44-16-13-33(20-44,47-2)31(46)38-22-7-4-3-5-8-22)26-19-37-29(39-26)30(45)40-24-10-6-9-23(34)28(24)43-14-11-21(18-35)12-15-43/h6,9-10,17,19,21-22H,3-5,7-8,11-16,18,20,35H2,1-2H3,(H,37,39)(H,38,46)(H,40,45)(H,36,41,42)/t33-/m0/s1
InChIKeyFWCRQFKZQCNHPV-XIFFEERXSA-N
MW648.79 g/mol
LogP3.52
Rot. Bonds10

About N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide

N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide (PubChem CID 89456329) has the molecular formula C33H45FN10O3 and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide
PubChem CID89456329
Molecular FormulaC33H45FN10O3
Molecular Weight648.79 g/mol
Exact Mass648.37
IUPAC NameN-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide
SMILESCNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)[nH]2)cc(N2CC[C@@](OC)(C(=O)NC3CCCCC3)C2)n1
InChIInChI=1S/C33H45FN10O3/c1-36-32-41-25(17-27(42-32)44-16-13-33(20-44,47-2)31(46)38-22-7-4-3-5-8-22)26-19-37-29(39-26)30(45)40-24-10-6-9-23(34)28(24)43-14-11-21(18-35)12-15-43/h6,9-10,17,19,21-22H,3-5,7-8,11-16,18,20,35H2,1-2H3,(H,37,39)(H,38,46)(H,40,45)(H,36,41,42)/t33-/m0/s1
InChIKeyFWCRQFKZQCNHPV-XIFFEERXSA-N
XLogP3.52
TPSA166.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide (CID 89456329) is N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide is CNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCC(CN)CC3)[nH]2)cc(N2CC[C@@](OC)(C(=O)NC3CCCCC3)C2)n1.
What is the InChIKey of N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide?
The InChIKey is FWCRQFKZQCNHPV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H45FN10O3/c1-36-32-41-25(17-27(42-32)44-16-13-33(20-44,47-2)31(46)38-22-7-4-3-5-8-22)26-19-37-29(39-26)30(45)40-24-10-6-9-23(34)28(24)43-14-11-21(18-35)12-15-43/h6,9-10,17,19,21-22H,3-5,7-8,11-16,18,20,35H2,1-2H3,(H,37,39)(H,38,46)(H,40,45)(H,36,41,42)/t33-/m0/s1.
What are the key properties of N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide?
N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide has a molecular weight of 648.79 g/mol, XLogP of 3.52, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 89456329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).