cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate

C27H37ClN6O3 — CID 89082554

About cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate

cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate (PubChem CID 89082554) has the molecular formula C27H37ClN6O3 and a molecular weight of 529.09 g/mol. Its IUPAC name is cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate
• PubChem CID: 89082554
• Molecular Formula: C27H37ClN6O3
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.26
• IUPAC Name: cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate
• SMILES: COc1c(C)cnc(Cn2cc(CCCNC(C)(C)C(=O)OC3CCCC3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C27H37ClN6O3/c1-16-13-30-20(17(2)22(16)36-5)15-34-14-18(21-23(28)32-26(29)33-24(21)34)9-8-12-31-27(3,4)25(35)37-19-10-6-7-11-19/h13-14,19,31H,6-12,15H2,1-5H3,(H2,29,32,33)
• InChIKey: QXDOBKHQIYZAKW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate (CID 89082554) is cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate.

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

The canonical SMILES for cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate is COc1c(C)cnc(Cn2cc(CCCNC(C)(C)C(=O)OC3CCCC3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate?

The InChIKey is QXDOBKHQIYZAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O3/c1-16-13-30-20(17(2)22(16)36-5)15-34-14-18(21-23(28)32-26(29)33-24(21)34)9-8-12-31-27(3,4)25(35)37-19-10-6-7-11-19/h13-14,19,31H,6-12,15H2,1-5H3,(H2,29,32,33).

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

cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate has a molecular weight of 529.09 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]propylamino]-2-methylpropanoate is sourced from PubChem (CID 89082554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).