2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid

C35H42ClN5O3 — CID 91285017

About 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid (PubChem CID 91285017) has the molecular formula C35H42ClN5O3 and a molecular weight of 616.21 g/mol. Its IUPAC name is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
• PubChem CID: 91285017
• Molecular Formula: C35H42ClN5O3
• Molecular Weight: 616.21 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
• SMILES: CC1CC(C)C(C2CCN(c3nc(Cc4ccc(NC(=O)C=Cc5ccc(Cl)cc5)cc4)nc(N(C)C)c3CC(=O)O)C2)C1
• InChI: InChI=1S/C35H42ClN5O3/c1-22-17-23(2)29(18-22)26-15-16-41(21-26)35-30(20-33(43)44)34(40(3)4)38-31(39-35)19-25-7-12-28(13-8-25)37-32(42)14-9-24-5-10-27(36)11-6-24/h5-14,22-23,26,29H,15-21H2,1-4H3,(H,37,42)(H,43,44)
• InChIKey: VRAMBRGXVXWJEO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.21
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid (CID 91285017) is 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid is CC1CC(C)C(C2CCN(c3nc(Cc4ccc(NC(=O)C=Cc5ccc(Cl)cc5)cc4)nc(N(C)C)c3CC(=O)O)C2)C1.

What is the InChIKey of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?

The InChIKey is VRAMBRGXVXWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O3/c1-22-17-23(2)29(18-22)26-15-16-41(21-26)35-30(20-33(43)44)34(40(3)4)38-31(39-35)19-25-7-12-28(13-8-25)37-32(42)14-9-24-5-10-27(36)11-6-24/h5-14,22-23,26,29H,15-21H2,1-4H3,(H,37,42)(H,43,44).

What are the key properties of 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid has a molecular weight of 616.21 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4-(dimethylamino)-6-[3-(2,4-dimethylcyclopentyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 91285017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).