N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C34H35FN8O — CID 135331296

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIInChI=1S/C34H35FN8O/c1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43/h5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41)/t28-/m0/s1
InChIKeyFSWBQPGSMBLQBY-NDEPHWFRSA-N
MW590.71 g/mol
LogP6.00
Rot. Bonds8

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 135331296) has the molecular formula C34H35FN8O and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID135331296
Molecular FormulaC34H35FN8O
Molecular Weight590.71 g/mol
Exact Mass590.29
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIInChI=1S/C34H35FN8O/c1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43/h5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41)/t28-/m0/s1
InChIKeyFSWBQPGSMBLQBY-NDEPHWFRSA-N
XLogP6.00
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 135331296) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is FSWBQPGSMBLQBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35FN8O/c1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43/h5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41)/t28-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 590.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 135331296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).