2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid

C24H29ClN6O3 — CID 45377198

About 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid

2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid (PubChem CID 45377198) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid
• PubChem CID: 45377198
• Molecular Formula: C24H29ClN6O3
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid
• SMILES: COc1c(C)cnc(Cn2cc(C#CCCCNC(C)(C)C(=O)O)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C24H29ClN6O3/c1-14-11-27-17(15(2)19(14)34-5)13-31-12-16(18-20(25)29-23(26)30-21(18)31)9-7-6-8-10-28-24(3,4)22(32)33/h11-12,28H,6,8,10,13H2,1-5H3,(H,32,33)(H2,26,29,30)
• InChIKey: JFKQAKYSYKMOOS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid (CID 45377198) is 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid is COc1c(C)cnc(Cn2cc(C#CCCCNC(C)(C)C(=O)O)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid?

The InChIKey is JFKQAKYSYKMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-14-11-27-17(15(2)19(14)34-5)13-31-12-16(18-20(25)29-23(26)30-21(18)31)9-7-6-8-10-28-24(3,4)22(32)33/h11-12,28H,6,8,10,13H2,1-5H3,(H,32,33)(H2,26,29,30).

What are the key properties of 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid?

2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid has a molecular weight of 484.99 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynylamino]-2-methylpropanoic acid is sourced from PubChem (CID 45377198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).