N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C26H19F3N8 — CID 118388705

About N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388705) has the molecular formula C26H19F3N8 and a molecular weight of 500.49 g/mol. Its IUPAC name is N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388705
• Molecular Formula: C26H19F3N8
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: Fc1cc(F)c(Nc2cc(-c3nc(NC4C5CNC[C@H]54)c4c(C5=CC=C5)cncc4n3)ccn2)nc1F
• InChI: InChI=1S/C26H19F3N8/c27-17-7-18(28)25(36-23(17)29)34-20-6-13(4-5-32-20)24-33-19-11-31-8-14(12-2-1-3-12)21(19)26(37-24)35-22-15-9-30-10-16(15)22/h1-8,11,15-16,22,30H,9-10H2,(H,32,34,36)(H,33,35,37)/t15-,16?,22?/m1/s1
• InChIKey: ZEYOVBIJSKISAQ-HOKUHMFPSA-N
• XLogP: 4.23
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	4.23
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-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388705) is N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is Fc1cc(F)c(Nc2cc(-c3nc(NC4C5CNC[C@H]54)c4c(C5=CC=C5)cncc4n3)ccn2)nc1F.

What is the InChIKey of N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ZEYOVBIJSKISAQ-HOKUHMFPSA-N. The full InChI is InChI=1S/C26H19F3N8/c27-17-7-18(28)25(36-23(17)29)34-20-6-13(4-5-32-20)24-33-19-11-31-8-14(12-2-1-3-12)21(19)26(37-24)35-22-15-9-30-10-16(15)22/h1-8,11,15-16,22,30H,9-10H2,(H,32,34,36)(H,33,35,37)/t15-,16?,22?/m1/s1.

What are the key properties of N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 500.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).