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

C27H37FN6O3S — CID 71544315

IUPAC7-[(4-aminocyclohexyl)methyl]-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(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H37FN6O3S/c1-2-3-10-30-27-31-16-22-23(18-33(26(22)32-27)17-19-4-7-21(29)8-5-19)20-6-9-25(24(28)15-20)38(35,36)34-11-13-37-14-12-34/h6,9,15-16,18-19,21H,2-5,7-8,10-14,17,29H2,1H3,(H,30,31,32)
InChIKeyPOJHPGOEGZTUPC-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.99
Rot. Bonds9

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

7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71544315) has the molecular formula C27H37FN6O3S and a molecular weight of 544.70 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71544315
Molecular FormulaC27H37FN6O3S
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name7-[(4-aminocyclohexyl)methyl]-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(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H37FN6O3S/c1-2-3-10-30-27-31-16-22-23(18-33(26(22)32-27)17-19-4-7-21(29)8-5-19)20-6-9-25(24(28)15-20)38(35,36)34-11-13-37-14-12-34/h6,9,15-16,18-19,21H,2-5,7-8,10-14,17,29H2,1H3,(H,30,31,32)
InChIKeyPOJHPGOEGZTUPC-UHFFFAOYSA-N
XLogP3.99
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.99
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)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 71544315) is 7-[(4-aminocyclohexyl)methyl]-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)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(4-aminocyclohexyl)methyl]-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(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is POJHPGOEGZTUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O3S/c1-2-3-10-30-27-31-16-22-23(18-33(26(22)32-27)17-19-4-7-21(29)8-5-19)20-6-9-25(24(28)15-20)38(35,36)34-11-13-37-14-12-34/h6,9,15-16,18-19,21H,2-5,7-8,10-14,17,29H2,1H3,(H,30,31,32).
What are the key properties of 7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 544.70 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71544315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).