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

C35H43N7O4 — CID 126654211

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

2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126654211) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 126654211
• Molecular Formula: C35H43N7O4
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.34
• IUPAC Name: 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cc1cc(-c2ccc(CO[C@H]3COC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)ccc1CN1CCN(CCO)CC1
• InChI: InChI=1S/C35H43N7O4/c1-24-15-27(7-8-28(24)20-42-11-9-41(10-12-42)13-14-43)26-5-3-25(4-6-26)21-46-33-23-45-22-32(33)39-35(44)31-16-29(17-37-34(31)36)30-18-38-40(2)19-30/h3-8,15-19,32-33,43H,9-14,20-23H2,1-2H3,(H2,36,37)(H,39,44)/t32-,33-/m0/s1
• InChIKey: MFGULFLEHURJRB-LQJZCPKCSA-N
• XLogP: 2.86
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126654211) is 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cc1cc(-c2ccc(CO[C@H]3COC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)ccc1CN1CCN(CCO)CC1.

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

The InChIKey is MFGULFLEHURJRB-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-24-15-27(7-8-28(24)20-42-11-9-41(10-12-42)13-14-43)26-5-3-25(4-6-26)21-46-33-23-45-22-32(33)39-35(44)31-16-29(17-37-34(31)36)30-18-38-40(2)19-30/h3-8,15-19,32-33,43H,9-14,20-23H2,1-2H3,(H2,36,37)(H,39,44)/t32-,33-/m0/s1.

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

2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methylphenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126654211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).