N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide

C31H35ClN6O3 — CID 175091743

About N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide

N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide (PubChem CID 175091743) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
• PubChem CID: 175091743
• Molecular Formula: C31H35ClN6O3
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.25
• IUPAC Name: N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(Cl)c2)cc1C#Cc1ccc(NC(=O)NCCO)nc1
• InChI: InChI=1S/C31H35ClN6O3/c1-21-4-7-24(16-23(21)8-5-22-6-11-29(34-18-22)36-31(41)33-13-15-39)30(40)35-26-10-9-25(28(32)17-26)19-38-14-12-27(20-38)37(2)3/h4,6-7,9-11,16-18,27,39H,12-15,19-20H2,1-3H3,(H,35,40)(H2,33,34,36,41)
• InChIKey: VQOZRNSBMNWCIT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 109.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?

The IUPAC name of N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide (CID 175091743) is N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide.

What is the SMILES notation for N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?

The canonical SMILES for N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)C3)c(Cl)c2)cc1C#Cc1ccc(NC(=O)NCCO)nc1.

What is the InChIKey of N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?

The InChIKey is VQOZRNSBMNWCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-21-4-7-24(16-23(21)8-5-22-6-11-29(34-18-22)36-31(41)33-13-15-39)30(40)35-26-10-9-25(28(32)17-26)19-38-14-12-27(20-38)37(2)3/h4,6-7,9-11,16-18,27,39H,12-15,19-20H2,1-3H3,(H,35,40)(H2,33,34,36,41).

What are the key properties of N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide?

N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide has a molecular weight of 575.11 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-[2-[6-(2-hydroxyethylcarbamoylamino)-3-pyridinyl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175091743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).