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

C36H46N8O3 — CID 126644355

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

2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644355) has the molecular formula C36H46N8O3 and a molecular weight of 638.82 g/mol. Its IUPAC name is 2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 126644355
• Molecular Formula: C36H46N8O3
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.37
• IUPAC Name: 2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: CC(c1ccc(-c2ccc(CO[C@H]3CN(C)C[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
• InChI: InChI=1S/C36H46N8O3/c1-25(44-14-12-43(13-15-44)16-17-45)27-8-10-29(11-9-27)28-6-4-26(5-7-28)24-47-34-23-41(2)22-33(34)40-36(46)32-18-30(19-38-35(32)37)31-20-39-42(3)21-31/h4-11,18-21,25,33-34,45H,12-17,22-24H2,1-3H3,(H2,37,38)(H,40,46)/t25?,33-,34-/m0/s1
• InChIKey: DUBZZCHFFLDATQ-XNLRSXELSA-N
• XLogP: 3.03
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644355) is 2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

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

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

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

The InChIKey is DUBZZCHFFLDATQ-XNLRSXELSA-N. The full InChI is InChI=1S/C36H46N8O3/c1-25(44-14-12-43(13-15-44)16-17-45)27-8-10-29(11-9-27)28-6-4-26(5-7-28)24-47-34-23-41(2)22-33(34)40-36(46)32-18-30(19-38-35(32)37)31-20-39-42(3)21-31/h4-11,18-21,25,33-34,45H,12-17,22-24H2,1-3H3,(H2,37,38)(H,40,46)/t25?,33-,34-/m0/s1.

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

2-amino-N-[(3S,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 638.82 g/mol, XLogP of 3.03, 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,4S)-4-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).