N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

C28H30F2N8 — CID 90100226

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

N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (PubChem CID 90100226) has the molecular formula C28H30F2N8 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• PubChem CID: 90100226
• Molecular Formula: C28H30F2N8
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
• SMILES: CC1(C)CNCCC1C(N)c1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12
• InChI: InChI=1S/C28H30F2N8/c1-28(2)14-32-7-6-19(28)24(31)25-23-18(15-3-4-15)12-33-13-21(23)36-26(38-25)16-5-8-34-22(9-16)37-27-20(30)10-17(29)11-35-27/h5,8-13,15,19,24,32H,3-4,6-7,14,31H2,1-2H3,(H,34,35,37)
• InChIKey: GNXFCTXHWYVLTC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (CID 90100226) is N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

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

The canonical SMILES for N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is CC1(C)CNCCC1C(N)c1nc(-c2ccnc(Nc3ncc(F)cc3F)c2)nc2cncc(C3CC3)c12.

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

The InChIKey is GNXFCTXHWYVLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8/c1-28(2)14-32-7-6-19(28)24(31)25-23-18(15-3-4-15)12-33-13-21(23)36-26(38-25)16-5-8-34-22(9-16)37-27-20(30)10-17(29)11-35-27/h5,8-13,15,19,24,32H,3-4,6-7,14,31H2,1-2H3,(H,34,35,37).

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

N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine has a molecular weight of 516.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is sourced from PubChem (CID 90100226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).