N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H31N7OS — CID 155161347

About N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155161347) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155161347
• Molecular Formula: C28H31N7OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CS(C)(=O)=Nc1cccc(-n2c(C3CC3)cc3cnc(Nc4ccc(C5CC6CCC5N6)cc4)nc32)n1
• InChI: InChI=1S/C28H31N7OS/c1-37(2,36)34-25-4-3-5-26(32-25)35-24(18-6-7-18)14-19-16-29-28(33-27(19)35)31-20-10-8-17(9-11-20)22-15-21-12-13-23(22)30-21/h3-5,8-11,14,16,18,21-23,30H,6-7,12-13,15H2,1-2H3,(H,29,31,33)
• InChIKey: FIULJXWWRNJTCY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 155161347) is N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine is CS(C)(=O)=Nc1cccc(-n2c(C3CC3)cc3cnc(Nc4ccc(C5CC6CCC5N6)cc4)nc32)n1.

What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is FIULJXWWRNJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-37(2,36)34-25-4-3-5-26(32-25)35-24(18-6-7-18)14-19-16-29-28(33-27(19)35)31-20-10-8-17(9-11-20)22-15-21-12-13-23(22)30-21/h3-5,8-11,14,16,18,21-23,30H,6-7,12-13,15H2,1-2H3,(H,29,31,33).

What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?

N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 513.67 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155161347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).