4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C30H28FN7O — CID 143181264

About 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 143181264) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 143181264
• Molecular Formula: C30H28FN7O
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.23
• IUPAC Name: 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5c(c4)C=NC4CCC4C5)ncnc3[nH]2)CC1
• InChI: InChI=1S/C30H28FN7O/c31-22-3-6-23(7-4-22)36-30(39)38-11-9-18(10-12-38)27-15-25-28(33-17-34-29(25)37-27)35-24-5-1-19-13-20-2-8-26(20)32-16-21(19)14-24/h1,3-7,9,14-17,20,26H,2,8,10-13H2,(H,36,39)(H2,33,34,35,37)
• InChIKey: UETYUHURCLAMQK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 98.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 143181264) is 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CC=C(c2cc3c(Nc4ccc5c(c4)C=NC4CCC4C5)ncnc3[nH]2)CC1.

What is the InChIKey of 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is UETYUHURCLAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O/c31-22-3-6-23(7-4-22)36-30(39)38-11-9-18(10-12-38)27-15-25-28(33-17-34-29(25)37-27)35-24-5-1-19-13-20-2-8-26(20)32-16-21(19)14-24/h1,3-7,9,14-17,20,26H,2,8,10-13H2,(H,36,39)(H2,33,34,35,37).

What are the key properties of 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(7-azatricyclo[7.4.0.03,6]trideca-1(9),7,10,12-tetraen-11-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 143181264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).