5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

C29H31F2N7O — CID 176531938

About 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 176531938) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 176531938
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: C=C=C/C(F)=C\C(F)=C\Nc1cc(-c2nc(N(C)C3CCNCC3OC)c3c(C4CC4)cncc3n2)ccn1
• InChI: InChI=1S/C29H31F2N7O/c1-4-5-20(30)13-21(31)14-35-26-12-19(8-11-34-26)28-36-23-16-33-15-22(18-6-7-18)27(23)29(37-28)38(2)24-9-10-32-17-25(24)39-3/h5,8,11-16,18,24-25,32H,1,6-7,9-10,17H2,2-3H3,(H,34,35)/b20-13+,21-14-
• InChIKey: BIEWFWRAKCYPLZ-NAWSQEDCSA-N
• XLogP: 5.19
• TPSA: 88.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (CID 176531938) is 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is C=C=C/C(F)=C\C(F)=C\Nc1cc(-c2nc(N(C)C3CCNCC3OC)c3c(C4CC4)cncc3n2)ccn1.

What is the InChIKey of 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is BIEWFWRAKCYPLZ-NAWSQEDCSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-4-5-20(30)13-21(31)14-35-26-12-19(8-11-34-26)28-36-23-16-33-15-22(18-6-7-18)27(23)29(37-28)38(2)24-9-10-32-17-25(24)39-3/h5,8,11-16,18,24-25,32H,1,6-7,9-10,17H2,2-3H3,(H,34,35)/b20-13+,21-14-.

What are the key properties of 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?

5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 531.61 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[2-[[(1Z,3E)-2,4-difluorohepta-1,3,5,6-tetraenyl]amino]-4-pyridinyl]-N-(3-methoxypiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176531938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).