N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

C27H28F2N8 — CID 118224896

About N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (PubChem CID 118224896) has the molecular formula C27H28F2N8 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• PubChem CID: 118224896
• Molecular Formula: C27H28F2N8
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• SMILES: CC1CNCCC1NCc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12
• InChI: InChI=1S/C27H28F2N8/c1-15-10-30-6-5-21(15)33-14-23-25-19(16-2-3-16)12-31-13-22(25)35-26(36-23)17-4-7-32-24(8-17)37-27-20(29)9-18(28)11-34-27/h4,7-9,11-13,15-16,21,30,33H,2-3,5-6,10,14H2,1H3,(H,32,34,37)
• InChIKey: ZNGRSCVIJLFDRK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The IUPAC name of N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (CID 118224896) is N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

What is the SMILES notation for N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The canonical SMILES for N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is CC1CNCCC1NCc1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12.

What is the InChIKey of N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

The InChIKey is ZNGRSCVIJLFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8/c1-15-10-30-6-5-21(15)33-14-23-25-19(16-2-3-16)12-31-13-22(25)35-26(36-23)17-4-7-32-24(8-17)37-27-20(29)9-18(28)11-34-27/h4,7-9,11-13,15-16,21,30,33H,2-3,5-6,10,14H2,1H3,(H,32,34,37).

What are the key properties of N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?

N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine has a molecular weight of 502.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-cyclopropyl-4-[[(3-methylpiperidin-4-yl)amino]methyl]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is sourced from PubChem (CID 118224896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).