2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol

C26H31N7O2S — CID 118684978

About 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol

2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol (PubChem CID 118684978) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol
• PubChem CID: 118684978
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol
• SMILES: COc1nc(-c2csc(N3CCC(C(C)(C)O)n4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H31N7O2S/c1-16-13-31(15-27-16)21-10-9-19(28-23(21)35-4)20-14-36-25(29-20)32-12-11-22(26(2,3)34)33-24(32)17-7-5-6-8-18(17)30-33/h9-10,13-15,22,34H,5-8,11-12H2,1-4H3
• InChIKey: QVFAYWOKZNEHOF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 94.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol (CID 118684978) is 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol is COc1nc(-c2csc(N3CCC(C(C)(C)O)n4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol?

The InChIKey is QVFAYWOKZNEHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-16-13-31(15-27-16)21-10-9-19(28-23(21)35-4)20-14-36-25(29-20)32-12-11-22(26(2,3)34)33-24(32)17-7-5-6-8-18(17)30-33/h9-10,13-15,22,34H,5-8,11-12H2,1-4H3.

What are the key properties of 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol?

2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol has a molecular weight of 505.65 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-4-yl]propan-2-ol is sourced from PubChem (CID 118684978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).