7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C26H35FN6O3S — CID 89495755

IUPAC7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(N)CC3)c2n1
InChIInChI=1S/C26H35FN6O3S/c1-2-3-10-29-26-30-16-21-22(17-33(25(21)31-26)20-7-5-19(28)6-8-20)18-4-9-24(23(27)15-18)37(34,35)32-11-13-36-14-12-32/h4,9,15-17,19-20H,2-3,5-8,10-14,28H2,1H3,(H,29,30,31)
InChIKeyISOYAPPKZDNVQA-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.91
Rot. Bonds8

About 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 89495755) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID89495755
Molecular FormulaC26H35FN6O3S
Molecular Weight530.67 g/mol
Exact Mass530.25
IUPAC Name7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(N)CC3)c2n1
InChIInChI=1S/C26H35FN6O3S/c1-2-3-10-29-26-30-16-21-22(17-33(25(21)31-26)20-7-5-19(28)6-8-20)18-4-9-24(23(27)15-18)37(34,35)32-11-13-36-14-12-32/h4,9,15-17,19-20H,2-3,5-8,10-14,28H2,1H3,(H,29,30,31)
InChIKeyISOYAPPKZDNVQA-UHFFFAOYSA-N
XLogP3.91
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 89495755) is 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)c(F)c3)cn(C3CCC(N)CC3)c2n1.
What is the InChIKey of 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ISOYAPPKZDNVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c1-2-3-10-29-26-30-16-21-22(17-33(25(21)31-26)20-7-5-19(28)6-8-20)18-4-9-24(23(27)15-18)37(34,35)32-11-13-36-14-12-32/h4,9,15-17,19-20H,2-3,5-8,10-14,28H2,1H3,(H,29,30,31).
What are the key properties of 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 530.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 89495755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).