2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

C29H39N5O3 — CID 138628954

About 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 138628954) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 138628954
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2ccc([C@@]34C[C@@H]3CN(CCN3CCOCC3)C4)cc2)cc1C(=O)NC1CCC(O)CC1
• InChI: InChI=1S/C29H39N5O3/c30-27-26(28(36)32-24-5-7-25(35)8-6-24)15-21(17-31-27)20-1-3-22(4-2-20)29-16-23(29)18-34(19-29)10-9-33-11-13-37-14-12-33/h1-4,15,17,23-25,35H,5-14,16,18-19H2,(H2,30,31)(H,32,36)/t23-,24?,25?,29+/m1/s1
• InChIKey: JFDSOYMKCLUKEJ-FLINSLTOSA-N
• XLogP: 2.27
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide (CID 138628954) is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is Nc1ncc(-c2ccc([C@@]34C[C@@H]3CN(CCN3CCOCC3)C4)cc2)cc1C(=O)NC1CCC(O)CC1.

What is the InChIKey of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is JFDSOYMKCLUKEJ-FLINSLTOSA-N. The full InChI is InChI=1S/C29H39N5O3/c30-27-26(28(36)32-24-5-7-25(35)8-6-24)15-21(17-31-27)20-1-3-22(4-2-20)29-16-23(29)18-34(19-29)10-9-33-11-13-37-14-12-33/h1-4,15,17,23-25,35H,5-14,16,18-19H2,(H2,30,31)(H,32,36)/t23-,24?,25?,29+/m1/s1.

What are the key properties of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide?

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 138628954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).