4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine

C27H28FN9O — CID 57335844

About 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine

4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 57335844) has the molecular formula C27H28FN9O and a molecular weight of 513.58 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
• PubChem CID: 57335844
• Molecular Formula: C27H28FN9O
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
• SMILES: Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCN5CCOCC5)c5cccc(F)c5)nc(N)n4)c3c2)cn1
• InChI: InChI=1S/C27H28FN9O/c1-35-17-19(15-32-35)18-11-22-23(16-31-26(22)30-14-18)24-13-25(34-27(29)33-24)37(21-4-2-3-20(28)12-21)6-5-36-7-9-38-10-8-36/h2-4,11-17H,5-10H2,1H3,(H,30,31)(H2,29,33,34)
• InChIKey: OKDIHHJYDMOVNN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (CID 57335844) is 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCN5CCOCC5)c5cccc(F)c5)nc(N)n4)c3c2)cn1.

What is the InChIKey of 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?

The InChIKey is OKDIHHJYDMOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O/c1-35-17-19(15-32-35)18-11-22-23(16-31-26(22)30-14-18)24-13-25(34-27(29)33-24)37(21-4-2-3-20(28)12-21)6-5-36-7-9-38-10-8-36/h2-4,11-17H,5-10H2,1H3,(H,30,31)(H2,29,33,34).

What are the key properties of 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?

4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 513.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-fluorophenyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 57335844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).