1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

C30H28N10O3 — CID 137397917

About 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (PubChem CID 137397917) has the molecular formula C30H28N10O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 137397917
• Molecular Formula: C30H28N10O3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC1)CN=C(Nc1ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c1)O2
• InChI: InChI=1S/C30H28N10O3/c1-3-27(41)39-10-8-30(9-11-39)15-31-29(43-30)37-21-4-6-23-22(13-21)28(33-16-32-23)36-20-5-7-24(19(2)12-20)42-26-14-25-38-35-18-40(25)17-34-26/h3-7,12-14,16-18H,1,8-11,15H2,2H3,(H,31,37)(H,32,33,36)
• InChIKey: BZCMLIBWMLFTBJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (CID 137397917) is 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC1)CN=C(Nc1ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c1)O2.

What is the InChIKey of 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The InChIKey is BZCMLIBWMLFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O3/c1-3-27(41)39-10-8-30(9-11-39)15-31-29(43-30)37-21-4-6-23-22(13-21)28(33-16-32-23)36-20-5-7-24(19(2)12-20)42-26-14-25-38-35-18-40(25)17-34-26/h3-7,12-14,16-18H,1,8-11,15H2,2H3,(H,31,37)(H,32,33,36).

What are the key properties of 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one has a molecular weight of 576.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 137397917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).