4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C27H34FN5O4S — CID 90362777

IUPAC4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC4CC4)ncc23)c(F)c1)N1CCOCC1
InChIInChI=1S/C27H34FN5O4S/c28-25-15-21(38(35,36)32-11-13-37-14-12-32)7-8-22(25)24-17-33(19-3-5-20(34)6-4-19)26-23(24)16-30-27(31-26)29-10-9-18-1-2-18/h7-8,15-20,34H,1-6,9-14H2,(H,29,30,31)
InChIKeyRXKJTHMWVQQQRO-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.95
Rot. Bonds8

About 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 90362777) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID90362777
Molecular FormulaC27H34FN5O4S
Molecular Weight543.67 g/mol
Exact Mass543.23
IUPAC Name4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESO=S(=O)(c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC4CC4)ncc23)c(F)c1)N1CCOCC1
InChIInChI=1S/C27H34FN5O4S/c28-25-15-21(38(35,36)32-11-13-37-14-12-32)7-8-22(25)24-17-33(19-3-5-20(34)6-4-19)26-23(24)16-30-27(31-26)29-10-9-18-1-2-18/h7-8,15-20,34H,1-6,9-14H2,(H,29,30,31)
InChIKeyRXKJTHMWVQQQRO-UHFFFAOYSA-N
XLogP3.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 90362777) is 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is O=S(=O)(c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC4CC4)ncc23)c(F)c1)N1CCOCC1.
What is the InChIKey of 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is RXKJTHMWVQQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4S/c28-25-15-21(38(35,36)32-11-13-37-14-12-32)7-8-22(25)24-17-33(19-3-5-20(34)6-4-19)26-23(24)16-30-27(31-26)29-10-9-18-1-2-18/h7-8,15-20,34H,1-6,9-14H2,(H,29,30,31).
What are the key properties of 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 543.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropylethylamino)-5-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 90362777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).