N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide

C25H23FN6O2S3 — CID 59104185

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cs1
InChIInChI=1S/C25H23FN6O2S3/c1-14-30-20(12-35-14)21-8-9-22(36-21)37(33,34)31-19-7-6-15(10-18(19)26)17-11-32(16-4-2-3-5-16)25-23(17)24(27)28-13-29-25/h6-13,16,31H,2-5H2,1H3,(H2,27,28,29)
InChIKeyASAKDNWJUXDSTO-UHFFFAOYSA-N
MW554.70 g/mol
LogP6.23
Rot. Bonds6

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide (PubChem CID 59104185) has the molecular formula C25H23FN6O2S3 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
PubChem CID59104185
Molecular FormulaC25H23FN6O2S3
Molecular Weight554.70 g/mol
Exact Mass554.10
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
SMILESCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cs1
InChIInChI=1S/C25H23FN6O2S3/c1-14-30-20(12-35-14)21-8-9-22(36-21)37(33,34)31-19-7-6-15(10-18(19)26)17-11-32(16-4-2-3-5-16)25-23(17)24(27)28-13-29-25/h6-13,16,31H,2-5H2,1H3,(H2,27,28,29)
InChIKeyASAKDNWJUXDSTO-UHFFFAOYSA-N
XLogP6.23
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide with MolForge

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Related Compounds

2-[Butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 129281194
6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
2-Butylsulfinyl-4-(3-methyl-2-propan-2-ylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051828
2-Butylsulfinyl-4-(1-methylimidazol-2-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051895
2-Butylsulfinyl-4-(2-cyclopropyl-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051906
2-Butylsulfinyl-6-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
CID 118059021
6-Butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine
CID 118059048
4-(2,3-Dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059050
4-(2,3-Dimethylimidazol-4-yl)-2-(3-methoxypropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118059107
2-Butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624309
2-Butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122624349
2-Butylsulfonyl-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 122635071

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide (CID 59104185) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide is Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(-c4cn(C5CCCC5)c5ncnc(N)c45)cc3F)s2)cs1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide?
The InChIKey is ASAKDNWJUXDSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S3/c1-14-30-20(12-35-14)21-8-9-22(36-21)37(33,34)31-19-7-6-15(10-18(19)26)17-11-32(16-4-2-3-5-16)25-23(17)24(27)28-13-29-25/h6-13,16,31H,2-5H2,1H3,(H2,27,28,29).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide has a molecular weight of 554.70 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 59104185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).