1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one

C26H27ClN6O3 — CID 166540108

About 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one

1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one (PubChem CID 166540108) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
• PubChem CID: 166540108
• Molecular Formula: C26H27ClN6O3
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.18
• IUPAC Name: 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4ccc(OCC5CCOC5)c(Cl)c4)c3n1)C2
• InChI: InChI=1S/C26H27ClN6O3/c1-2-23(34)33-9-8-26(33)14-32(15-26)22-6-4-20-24(31-22)25(29-16-28-20)30-18-3-5-21(19(27)11-18)36-13-17-7-10-35-12-17/h2-6,11,16-17H,1,7-10,12-15H2,(H,28,29,30)
• InChIKey: ZUWUZQMZMZHHEU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one (CID 166540108) is 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4ccc(OCC5CCOC5)c(Cl)c4)c3n1)C2.

What is the InChIKey of 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The InChIKey is ZUWUZQMZMZHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-2-23(34)33-9-8-26(33)14-32(15-26)22-6-4-20-24(31-22)25(29-16-28-20)30-18-3-5-21(19(27)11-18)36-13-17-7-10-35-12-17/h2-6,11,16-17H,1,7-10,12-15H2,(H,28,29,30).

What are the key properties of 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one has a molecular weight of 506.99 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[3-chloro-4-(oxolan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).