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

C37H49N7O3 — CID 146427003

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

2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 146427003) has the molecular formula C37H49N7O3 and a molecular weight of 639.85 g/mol. Its IUPAC name is 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 146427003
• Molecular Formula: C37H49N7O3
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.39
• IUPAC Name: 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: CCC[C@H](NC(=O)c1cc(-c2cnn(C)c2)cnc1N)[C@H](C)OCc1ccc(-c2ccc(C(C)N3CCN(CCO)CC3)cc2)cc1
• InChI: InChI=1S/C37H49N7O3/c1-5-6-35(41-37(46)34-21-32(22-39-36(34)38)33-23-40-42(4)24-33)27(3)47-25-28-7-9-30(10-8-28)31-13-11-29(12-14-31)26(2)44-17-15-43(16-18-44)19-20-45/h7-14,21-24,26-27,35,45H,5-6,15-20,25H2,1-4H3,(H2,38,39)(H,41,46)/t26?,27-,35-/m0/s1
• InChIKey: MIJNZZRETNUBFV-RRBYSYQRSA-N
• XLogP: 4.91
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 146427003) is 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CCC[C@H](NC(=O)c1cc(-c2cnn(C)c2)cnc1N)[C@H](C)OCc1ccc(-c2ccc(C(C)N3CCN(CCO)CC3)cc2)cc1.

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

The InChIKey is MIJNZZRETNUBFV-RRBYSYQRSA-N. The full InChI is InChI=1S/C37H49N7O3/c1-5-6-35(41-37(46)34-21-32(22-39-36(34)38)33-23-40-42(4)24-33)27(3)47-25-28-7-9-30(10-8-28)31-13-11-29(12-14-31)26(2)44-17-15-43(16-18-44)19-20-45/h7-14,21-24,26-27,35,45H,5-6,15-20,25H2,1-4H3,(H2,38,39)(H,41,46)/t26?,27-,35-/m0/s1.

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

2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 639.85 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S,3S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]hexan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 146427003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).