N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C27H24F3N7 — CID 118388526

About N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388526) has the molecular formula C27H24F3N7 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388526
• Molecular Formula: C27H24F3N7
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: Fc1cc(F)c(Nc2cc(-c3nc(NC4C5CCC[C@H]54)c4c(C5CCC5)cncc4n3)ccn2)nc1F
• InChI: InChI=1S/C27H24F3N7/c28-18-10-19(29)26(36-24(18)30)34-21-9-14(7-8-32-21)25-33-20-12-31-11-17(13-3-1-4-13)22(20)27(37-25)35-23-15-5-2-6-16(15)23/h7-13,15-16,23H,1-6H2,(H,32,34,36)(H,33,35,37)/t15-,16?,23?/m1/s1
• InChIKey: FZMYCHAFDWSIAB-HJUABHRKSA-N
• XLogP: 6.12
• TPSA: 88.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388526) is N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-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-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is Fc1cc(F)c(Nc2cc(-c3nc(NC4C5CCC[C@H]54)c4c(C5CCC5)cncc4n3)ccn2)nc1F.

What is the InChIKey of N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FZMYCHAFDWSIAB-HJUABHRKSA-N. The full InChI is InChI=1S/C27H24F3N7/c28-18-10-19(29)26(36-24(18)30)34-21-9-14(7-8-32-21)25-33-20-12-31-11-17(13-3-1-4-13)22(20)27(37-25)35-23-15-5-2-6-16(15)23/h7-13,15-16,23H,1-6H2,(H,32,34,36)(H,33,35,37)/t15-,16?,23?/m1/s1.

What are the key properties of N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 503.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-6-bicyclo[3.1.0]hexanyl]-5-cyclobutyl-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).