5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine

C30H27N7S — CID 118388715

About 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine

5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388715) has the molecular formula C30H27N7S and a molecular weight of 517.66 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 118388715
• Molecular Formula: C30H27N7S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.20
• IUPAC Name: 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(c1nc(-c2ccnc3[nH]c(Sc4ccccc4)cc23)nc2cncc(C3=CC=C3)c12)C1CCNCC1
• InChI: InChI=1S/C30H27N7S/c1-37(20-10-13-31-14-11-20)30-27-24(19-6-5-7-19)17-32-18-25(27)34-29(36-30)22-12-15-33-28-23(22)16-26(35-28)38-21-8-3-2-4-9-21/h2-9,12,15-18,20,31H,10-11,13-14H2,1H3,(H,33,35)
• InChIKey: LKUGTIBMXPFVOO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine (CID 118388715) is 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc3[nH]c(Sc4ccccc4)cc23)nc2cncc(C3=CC=C3)c12)C1CCNCC1.

What is the InChIKey of 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is LKUGTIBMXPFVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7S/c1-37(20-10-13-31-14-11-20)30-27-24(19-6-5-7-19)17-32-18-25(27)34-29(36-30)22-12-15-33-28-23(22)16-26(35-28)38-21-8-3-2-4-9-21/h2-9,12,15-18,20,31H,10-11,13-14H2,1H3,(H,33,35).

What are the key properties of 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine?

5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 517.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclobutadienyl)-N-methyl-2-(2-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).