1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one

C28H27ClN6O2 — CID 170746822

About 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 170746822) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
• PubChem CID: 170746822
• Molecular Formula: C28H27ClN6O2
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCC(c3c[nH]c4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c34)C2)C1
• InChI: InChI=1S/C28H27ClN6O2/c1-2-24(36)35-15-28(16-35)9-8-18(12-28)21-13-31-26-25(21)27(33-17-32-26)34-19-6-7-23(22(29)11-19)37-14-20-5-3-4-10-30-20/h2-7,10-11,13,17-18H,1,8-9,12,14-16H2,(H2,31,32,33,34)
• InChIKey: MBODIDIGCJFBRO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	5.61
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 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 170746822) is 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCC(c3c[nH]c4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c34)C2)C1.

What is the InChIKey of 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

The InChIKey is MBODIDIGCJFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-2-24(36)35-15-28(16-35)9-8-18(12-28)21-13-31-26-25(21)27(33-17-32-26)34-19-6-7-23(22(29)11-19)37-14-20-5-3-4-10-30-20/h2-7,10-11,13,17-18H,1,8-9,12,14-16H2,(H2,31,32,33,34).

What are the key properties of 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?

1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 515.02 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 170746822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).