2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C36H45N7O3 — CID 126644953

About 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644953) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 126644953
• Molecular Formula: C36H45N7O3
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.36
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: C[C@H](c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
• InChI: InChI=1S/C36H45N7O3/c1-25(43-16-14-42(15-17-43)18-19-44)27-10-12-29(13-11-27)28-8-6-26(7-9-28)24-46-34-5-3-4-33(34)40-36(45)32-20-30(21-38-35(32)37)31-22-39-41(2)23-31/h6-13,20-23,25,33-34,44H,3-5,14-19,24H2,1-2H3,(H2,37,38)(H,40,45)/t25-,33+,34+/m1/s1
• InChIKey: SIQIJZFPBXDSIZ-OCVOMCNHSA-N
• XLogP: 4.27
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644953) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]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-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is C[C@H](c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is SIQIJZFPBXDSIZ-OCVOMCNHSA-N. The full InChI is InChI=1S/C36H45N7O3/c1-25(43-16-14-42(15-17-43)18-19-44)27-10-12-29(13-11-27)28-8-6-26(7-9-28)24-46-34-5-3-4-33(34)40-36(45)32-20-30(21-38-35(32)37)31-22-39-41(2)23-31/h6-13,20-23,25,33-34,44H,3-5,14-19,24H2,1-2H3,(H2,37,38)(H,40,45)/t25-,33+,34+/m1/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).