4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine

C27H22F2N8 — CID 90099985

About 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine

4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine (PubChem CID 90099985) has the molecular formula C27H22F2N8 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine
• PubChem CID: 90099985
• Molecular Formula: C27H22F2N8
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine
• SMILES: CNc1ccc(Nc2nc(-c3ccnc(Nc4ncc(F)cc4F)c3)nc3cncc(C4CC4)c23)cc1
• InChI: InChI=1S/C27H22F2N8/c1-30-18-4-6-19(7-5-18)34-27-24-20(15-2-3-15)13-31-14-22(24)35-25(37-27)16-8-9-32-23(10-16)36-26-21(29)11-17(28)12-33-26/h4-15,30H,2-3H2,1H3,(H,32,33,36)(H,34,35,37)
• InChIKey: BAHCGHPLGOEMEH-UHFFFAOYSA-N
• XLogP: 6.17
• 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	496.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine?

The IUPAC name of 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine (CID 90099985) is 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine is CNc1ccc(Nc2nc(-c3ccnc(Nc4ncc(F)cc4F)c3)nc3cncc(C4CC4)c23)cc1.

What is the InChIKey of 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine?

The InChIKey is BAHCGHPLGOEMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8/c1-30-18-4-6-19(7-5-18)34-27-24-20(15-2-3-15)13-31-14-22(24)35-25(37-27)16-8-9-32-23(10-16)36-26-21(29)11-17(28)12-33-26/h4-15,30H,2-3H2,1H3,(H,32,33,36)(H,34,35,37).

What are the key properties of 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine?

4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 496.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 90099985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).