N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine

C28H28FN7OS — CID 155161221

IUPACN-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(C)(=O)=Nc1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(C5=CC6CCC5N6)cc4)nc32)n1
InChIInChI=1S/C28H28FN7OS/c1-38(2,37)35-23-4-3-5-24(33-23)36-26(17-6-7-17)25(29)21-15-30-28(34-27(21)36)32-18-10-8-16(9-11-18)20-14-19-12-13-22(20)31-19/h3-5,8-11,14-15,17,19,22,31H,6-7,12-13H2,1-2H3,(H,30,32,34)
InChIKeyJEILLNJLBDZPCF-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.45
Rot. Bonds6

About N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155161221) has the molecular formula C28H28FN7OS and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155161221
Molecular FormulaC28H28FN7OS
Molecular Weight529.65 g/mol
Exact Mass529.21
IUPAC NameN-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCS(C)(=O)=Nc1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(C5=CC6CCC5N6)cc4)nc32)n1
InChIInChI=1S/C28H28FN7OS/c1-38(2,37)35-23-4-3-5-24(33-23)36-26(17-6-7-17)25(29)21-15-30-28(34-27(21)36)32-18-10-8-16(9-11-18)20-14-19-12-13-22(20)31-19/h3-5,8-11,14-15,17,19,22,31H,6-7,12-13H2,1-2H3,(H,30,32,34)
InChIKeyJEILLNJLBDZPCF-UHFFFAOYSA-N
XLogP5.45
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine (CID 155161221) is N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine is CS(C)(=O)=Nc1cccc(-n2c(C3CC3)c(F)c3cnc(Nc4ccc(C5=CC6CCC5N6)cc4)nc32)n1.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is JEILLNJLBDZPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7OS/c1-38(2,37)35-23-4-3-5-24(33-23)36-26(17-6-7-17)25(29)21-15-30-28(34-27(21)36)32-18-10-8-16(9-11-18)20-14-19-12-13-22(20)31-19/h3-5,8-11,14-15,17,19,22,31H,6-7,12-13H2,1-2H3,(H,30,32,34).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(7-azabicyclo[2.2.1]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 529.65 g/mol, XLogP of 5.45, 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]hept-2-en-2-yl)phenyl]-6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155161221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).