2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C31H36N6O2 — CID 126644119

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1
InChIInChI=1S/C31H36N6O2/c1-36(2)18-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-39-29-6-4-5-28(29)35-31(38)27-15-25(16-33-30(27)32)26-17-34-37(3)19-26/h7-17,19,28-29H,4-6,18,20H2,1-3H3,(H2,32,33)(H,35,38)/t28-,29-/m0/s1
InChIKeyUNSOLDLBGPBIEP-VMPREFPWSA-N
MW524.67 g/mol
LogP4.66
Rot. Bonds9

About 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644119) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644119
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN(C)Cc1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1
InChIInChI=1S/C31H36N6O2/c1-36(2)18-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-39-29-6-4-5-28(29)35-31(38)27-15-25(16-33-30(27)32)26-17-34-37(3)19-26/h7-17,19,28-29H,4-6,18,20H2,1-3H3,(H2,32,33)(H,35,38)/t28-,29-/m0/s1
InChIKeyUNSOLDLBGPBIEP-VMPREFPWSA-N
XLogP4.66
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644119) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN(C)Cc1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is UNSOLDLBGPBIEP-VMPREFPWSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-36(2)18-21-7-11-23(12-8-21)24-13-9-22(10-14-24)20-39-29-6-4-5-28(29)35-31(38)27-15-25(16-33-30(27)32)26-17-34-37(3)19-26/h7-17,19,28-29H,4-6,18,20H2,1-3H3,(H2,32,33)(H,35,38)/t28-,29-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).