2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine

C26H26ClFN8 — CID 90098734

About 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine

2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 90098734) has the molecular formula C26H26ClFN8 and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 90098734
• Molecular Formula: C26H26ClFN8
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2cncc(C3CC3)c12)C1CCNCC1
• InChI: InChI=1S/C26H26ClFN8/c1-36(18-5-7-29-8-6-18)26-23-19(15-2-3-15)13-30-14-21(23)33-24(35-26)16-4-9-31-22(10-16)34-25-20(28)11-17(27)12-32-25/h4,9-15,18,29H,2-3,5-8H2,1H3,(H,31,32,34)
• InChIKey: AXQKQPAWXRUKRW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 91.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine (CID 90098734) is 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc(Nc3ncc(Cl)cc3F)c2)nc2cncc(C3CC3)c12)C1CCNCC1.

What is the InChIKey of 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is AXQKQPAWXRUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN8/c1-36(18-5-7-29-8-6-18)26-23-19(15-2-3-15)13-30-14-21(23)33-24(35-26)16-4-9-31-22(10-16)34-25-20(28)11-17(27)12-32-25/h4,9-15,18,29H,2-3,5-8H2,1H3,(H,31,32,34).

What are the key properties of 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 505.00 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-cyclopropyl-N-methyl-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90098734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).