2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol

C28H31N5O3 — CID 90395782

About 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol

2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol (PubChem CID 90395782) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol
• PubChem CID: 90395782
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N(C)C)c(C(C)(C)O)c3)c12
• InChI: InChI=1S/C28H31N5O3/c1-14-24(15(2)36-32-14)19-12-21-18(13-23(19)35-8)25-26(29-16(3)30-27(25)31-21)17-9-10-22(33(6)7)20(11-17)28(4,5)34/h9-13,34H,1-8H3,(H,29,30,31)
• InChIKey: RLZKDVPXGNSCPV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol (CID 90395782) is 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N(C)C)c(C(C)(C)O)c3)c12.

What is the InChIKey of 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol?

The InChIKey is RLZKDVPXGNSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-14-24(15(2)36-32-14)19-12-21-18(13-23(19)35-8)25-26(29-16(3)30-27(25)31-21)17-9-10-22(33(6)7)20(11-17)28(4,5)34/h9-13,34H,1-8H3,(H,29,30,31).

What are the key properties of 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol?

2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol has a molecular weight of 485.59 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]propan-2-ol is sourced from PubChem (CID 90395782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).