5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C29H29F2N7 — CID 155394473

About 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine

5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 155394473) has the molecular formula C29H29F2N7 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 155394473
• Molecular Formula: C29H29F2N7
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C[C@@H]1CNCCC1Nc1nc(-c2ccnc(/C=C/c3ncc(F)cc3F)c2)nc2cncc(C3CCC3)c12
• InChI: InChI=1S/C29H29F2N7/c1-17-13-32-9-8-24(17)36-29-27-22(18-3-2-4-18)15-33-16-26(27)37-28(38-29)19-7-10-34-21(11-19)5-6-25-23(31)12-20(30)14-35-25/h5-7,10-12,14-18,24,32H,2-4,8-9,13H2,1H3,(H,36,37,38)/b6-5+/t17-,24?/m1/s1
• InChIKey: GARANHKMDPGDHC-VEFMJPMXSA-N
• XLogP: 5.61
• TPSA: 88.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 155394473) is 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is C[C@@H]1CNCCC1Nc1nc(-c2ccnc(/C=C/c3ncc(F)cc3F)c2)nc2cncc(C3CCC3)c12.

What is the InChIKey of 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is GARANHKMDPGDHC-VEFMJPMXSA-N. The full InChI is InChI=1S/C29H29F2N7/c1-17-13-32-9-8-24(17)36-29-27-22(18-3-2-4-18)15-33-16-26(27)37-28(38-29)19-7-10-34-21(11-19)5-6-25-23(31)12-20(30)14-35-25/h5-7,10-12,14-18,24,32H,2-4,8-9,13H2,1H3,(H,36,37,38)/b6-5+/t17-,24?/m1/s1.

What are the key properties of 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 513.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-2-[2-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-4-pyridinyl]-N-[(3R)-3-methylpiperidin-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).