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

C33H43N5O3 — CID 126644660

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644660) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 126644660
• Molecular Formula: C33H43N5O3
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.34
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cnc2N)cc1C
• InChI: InChI=1S/C33H43N5O3/c1-23-6-7-26(18-24(23)2)22-41-31-5-3-4-30(31)36-33(40)29-19-28(20-35-32(29)34)27-10-8-25(9-11-27)21-38-14-12-37(13-15-38)16-17-39/h6-11,18-20,30-31,39H,3-5,12-17,21-22H2,1-2H3,(H2,34,35)(H,36,40)/t30-,31-/m0/s1
• InChIKey: LDBFMRHWQPQDLP-CONSDPRKSA-N
• XLogP: 3.93
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 126644660) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cnc2N)cc1C.

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

The InChIKey is LDBFMRHWQPQDLP-CONSDPRKSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-23-6-7-26(18-24(23)2)22-41-31-5-3-4-30(31)36-33(40)29-19-28(20-35-32(29)34)27-10-8-25(9-11-27)21-38-14-12-37(13-15-38)16-17-39/h6-11,18-20,30-31,39H,3-5,12-17,21-22H2,1-2H3,(H2,34,35)(H,36,40)/t30-,31-/m0/s1.

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).