N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

C27H29N7 — CID 144934858

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine

N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 144934858) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 144934858
• Molecular Formula: C27H29N7
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.25
• IUPAC Name: N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C=C/C=C(\C=C)Nc1cc(-c2nc(NC3C4CNCC43)c3c(C4CCC4)cncc3n2)ccn1
• InChI: InChI=1S/C27H29N7/c1-3-6-18(4-2)31-23-11-17(9-10-30-23)26-32-22-15-29-12-19(16-7-5-8-16)24(22)27(34-26)33-25-20-13-28-14-21(20)25/h3-4,6,9-12,15-16,20-21,25,28H,1-2,5,7-8,13-14H2,(H,30,31)(H,32,33,34)/b18-6+
• InChIKey: BNEAHHXWRKSLPN-NGYBGAFCSA-N
• XLogP: 4.65
• TPSA: 87.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine (CID 144934858) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is C=C/C=C(\C=C)Nc1cc(-c2nc(NC3C4CNCC43)c3c(C4CCC4)cncc3n2)ccn1.

What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is BNEAHHXWRKSLPN-NGYBGAFCSA-N. The full InChI is InChI=1S/C27H29N7/c1-3-6-18(4-2)31-23-11-17(9-10-30-23)26-32-22-15-29-12-19(16-7-5-8-16)24(22)27(34-26)33-25-20-13-28-14-21(20)25/h3-4,6,9-12,15-16,20-21,25,28H,1-2,5,7-8,13-14H2,(H,30,31)(H,32,33,34)/b18-6+.

What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine?

N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 451.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-cyclobutyl-2-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).