4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine

C27H28F2N6S — CID 155259491

About 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine

4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine (PubChem CID 155259491) has the molecular formula C27H28F2N6S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine
• PubChem CID: 155259491
• Molecular Formula: C27H28F2N6S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine
• SMILES: CN1CCC(Sc2nc(-c3ccnc(NC4=C(F)CCC=C4F)c3)nc3cncc(C4CC4)c23)CC1
• InChI: InChI=1S/C27H28F2N6S/c1-35-11-8-18(9-12-35)36-27-24-19(16-5-6-16)14-30-15-22(24)32-26(34-27)17-7-10-31-23(13-17)33-25-20(28)3-2-4-21(25)29/h3,7,10,13-16,18H,2,4-6,8-9,11-12H2,1H3,(H,31,33)
• InChIKey: RRQFLJKUVSQSML-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine?

The IUPAC name of 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine (CID 155259491) is 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine.

What is the SMILES notation for 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine?

The canonical SMILES for 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine is CN1CCC(Sc2nc(-c3ccnc(NC4=C(F)CCC=C4F)c3)nc3cncc(C4CC4)c23)CC1.

What is the InChIKey of 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine?

The InChIKey is RRQFLJKUVSQSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6S/c1-35-11-8-18(9-12-35)36-27-24-19(16-5-6-16)14-30-15-22(24)32-26(34-27)17-7-10-31-23(13-17)33-25-20(28)3-2-4-21(25)29/h3,7,10,13-16,18H,2,4-6,8-9,11-12H2,1H3,(H,31,33).

What are the key properties of 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine?

4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine has a molecular weight of 506.63 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-4-(1-methylpiperidin-4-yl)sulfanylpyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorocyclohexa-1,5-dien-1-yl)pyridin-2-amine is sourced from PubChem (CID 155259491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).