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

C26H36N6O3S — CID 89495753

IUPAC7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn(C3CCC(N)CC3)c2n1
InChIInChI=1S/C26H36N6O3S/c1-2-3-12-28-26-29-17-23-24(18-32(25(23)30-26)21-8-6-20(27)7-9-21)19-4-10-22(11-5-19)36(33,34)31-13-15-35-16-14-31/h4-5,10-11,17-18,20-21H,2-3,6-9,12-16,27H2,1H3,(H,28,29,30)
InChIKeyLWZKYWNWDTZZGI-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.77
Rot. Bonds8

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

7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 89495753) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID89495753
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn(C3CCC(N)CC3)c2n1
InChIInChI=1S/C26H36N6O3S/c1-2-3-12-28-26-29-17-23-24(18-32(25(23)30-26)21-8-6-20(27)7-9-21)19-4-10-22(11-5-19)36(33,34)31-13-15-35-16-14-31/h4-5,10-11,17-18,20-21H,2-3,6-9,12-16,27H2,1H3,(H,28,29,30)
InChIKeyLWZKYWNWDTZZGI-UHFFFAOYSA-N
XLogP3.77
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.77
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-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 89495753) is 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn(C3CCC(N)CC3)c2n1.
What is the InChIKey of 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LWZKYWNWDTZZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-2-3-12-28-26-29-17-23-24(18-32(25(23)30-26)21-8-6-20(27)7-9-21)19-4-10-22(11-5-19)36(33,34)31-13-15-35-16-14-31/h4-5,10-11,17-18,20-21H,2-3,6-9,12-16,27H2,1H3,(H,28,29,30).
What are the key properties of 7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-(4-aminocyclohexyl)-N-butyl-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 512.68 g/mol, XLogP of 3.77, 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-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 89495753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).