7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one

C28H29N6O3P — CID 172621505

About 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one

7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one (PubChem CID 172621505) has the molecular formula C28H29N6O3P and a molecular weight of 528.55 g/mol. Its IUPAC name is 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one.

Molecular Properties

• Compound Name: 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one
• PubChem CID: 172621505
• Molecular Formula: C28H29N6O3P
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one
• SMILES: Cc1nc2c(P)cc(-c3ccnc(Nc4ccc5c(=O)cc(N6CCOCC6)oc5c4)n3)cc2n1C(C)C
• InChI: InChI=1S/C28H29N6O3P/c1-16(2)34-17(3)30-27-22(34)12-18(13-25(27)38)21-6-7-29-28(32-21)31-19-4-5-20-23(35)15-26(37-24(20)14-19)33-8-10-36-11-9-33/h4-7,12-16H,8-11,38H2,1-3H3,(H,29,31,32)
• InChIKey: TYOGJCZPSBPONB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one?

The IUPAC name of 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one (CID 172621505) is 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one.

What is the SMILES notation for 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one?

The canonical SMILES for 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one is Cc1nc2c(P)cc(-c3ccnc(Nc4ccc5c(=O)cc(N6CCOCC6)oc5c4)n3)cc2n1C(C)C.

What is the InChIKey of 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one?

The InChIKey is TYOGJCZPSBPONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N6O3P/c1-16(2)34-17(3)30-27-22(34)12-18(13-25(27)38)21-6-7-29-28(32-21)31-19-4-5-20-23(35)15-26(37-24(20)14-19)33-8-10-36-11-9-33/h4-7,12-16H,8-11,38H2,1-3H3,(H,29,31,32).

What are the key properties of 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one?

7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one has a molecular weight of 528.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(2-methyl-7-phosphanyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 172621505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).