2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

C34H36N8O3S — CID 123641700

About 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (PubChem CID 123641700) has the molecular formula C34H36N8O3S and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
• PubChem CID: 123641700
• Molecular Formula: C34H36N8O3S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
• SMILES: CCC(C)(Nc1nc(N)ncc1C1CN=C(OC)S1)C(C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H36N8O3S/c1-6-34(3,41-29-24(18-37-32(35)40-29)26-19-38-33(45-5)46-26)20(2)30-39-25-14-10-13-23(21-15-16-36-27(17-21)44-4)28(25)31(43)42(30)22-11-8-7-9-12-22/h7-18,20,26H,6,19H2,1-5H3,(H3,35,37,40,41)
• InChIKey: RTQDARQRTAAVCU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The IUPAC name of 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (CID 123641700) is 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is CCC(C)(Nc1nc(N)ncc1C1CN=C(OC)S1)C(C)c1nc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The InChIKey is RTQDARQRTAAVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O3S/c1-6-34(3,41-29-24(18-37-32(35)40-29)26-19-38-33(45-5)46-26)20(2)30-39-25-14-10-13-23(21-15-16-36-27(17-21)44-4)28(25)31(43)42(30)22-11-8-7-9-12-22/h7-18,20,26H,6,19H2,1-5H3,(H3,35,37,40,41).

What are the key properties of 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one has a molecular weight of 636.78 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 123641700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).