8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C37H48N8O3S — CID 123249422

About 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123249422) has the molecular formula C37H48N8O3S and a molecular weight of 684.91 g/mol. Its IUPAC name is 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123249422
• Molecular Formula: C37H48N8O3S
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.36
• IUPAC Name: 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCCC(c2ccc(-c3cc4cnc(Nc5ccc(N(C)C6CCNCC6)cc5)nc4n(C4CC=C(S(C)(O)O)CC4)c3=O)nc2)C1
• InChI: InChI=1S/C37H48N8O3S/c1-43-20-4-5-26(24-43)25-6-15-34(39-22-25)33-21-27-23-40-37(41-28-7-9-29(10-8-28)44(2)30-16-18-38-19-17-30)42-35(27)45(36(33)46)31-11-13-32(14-12-31)49(3,47)48/h6-10,13,15,21-23,26,30-31,38,47-48H,4-5,11-12,14,16-20,24H2,1-3H3,(H,40,41,42)
• InChIKey: WBLKRVYGPUHOAK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 131.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 123249422) is 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(c2ccc(-c3cc4cnc(Nc5ccc(N(C)C6CCNCC6)cc5)nc4n(C4CC=C(S(C)(O)O)CC4)c3=O)nc2)C1.

What is the InChIKey of 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WBLKRVYGPUHOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O3S/c1-43-20-4-5-26(24-43)25-6-15-34(39-22-25)33-21-27-23-40-37(41-28-7-9-29(10-8-28)44(2)30-16-18-38-19-17-30)42-35(27)45(36(33)46)31-11-13-32(14-12-31)49(3,47)48/h6-10,13,15,21-23,26,30-31,38,47-48H,4-5,11-12,14,16-20,24H2,1-3H3,(H,40,41,42).

What are the key properties of 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 684.91 g/mol, XLogP of 6.58, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[dihydroxy(methyl)-λ4-sulfanyl]cyclohex-3-en-1-yl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-[5-(1-methylpiperidin-3-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123249422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).