N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C27H22F2N8 — CID 118388194

About N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388194) has the molecular formula C27H22F2N8 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388194
• Molecular Formula: C27H22F2N8
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: Fc1ccc(F)c(Nc2cc(-c3nc(NC45CCNCC4C5)c4c(C5=CC=C5)cncc4n3)ccn2)n1
• InChI: InChI=1S/C27H22F2N8/c28-19-4-5-21(29)34-25(19)35-22-10-16(6-8-32-22)24-33-20-14-31-13-18(15-2-1-3-15)23(20)26(36-24)37-27-7-9-30-12-17(27)11-27/h1-6,8,10,13-14,17,30H,7,9,11-12H2,(H,32,34,35)(H,33,36,37)
• InChIKey: SCRAYVRIFMGGSR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388194) is N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is Fc1ccc(F)c(Nc2cc(-c3nc(NC45CCNCC4C5)c4c(C5=CC=C5)cncc4n3)ccn2)n1.

What is the InChIKey of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is SCRAYVRIFMGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8/c28-19-4-5-21(29)34-25(19)35-22-10-16(6-8-32-22)24-33-20-14-31-13-18(15-2-1-3-15)23(20)26(36-24)37-27-7-9-30-12-17(27)11-27/h1-6,8,10,13-14,17,30H,7,9,11-12H2,(H,32,34,35)(H,33,36,37).

What are the key properties of N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 496.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-(cyclobutadienyl)-2-[2-[(3,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).