N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C25H28N6O3S — CID 166642383

IUPACN-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1
InChIInChI=1S/C25H28N6O3S/c1-17-15-30(16-18(2)27-17)21-9-7-20(8-10-21)28-25-26-14-19-11-12-31(24(19)29-25)35(32,33)23-6-4-5-22(13-23)34-3/h4-14,17-18,27H,15-16H2,1-3H3,(H,26,28,29)/t17-,18+
InChIKeyGLRBJDQXLPBXND-HDICACEKSA-N
MW492.61 g/mol
LogP3.61
Rot. Bonds6

About N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166642383) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166642383
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1
InChIInChI=1S/C25H28N6O3S/c1-17-15-30(16-18(2)27-17)21-9-7-20(8-10-21)28-25-26-14-19-11-12-31(24(19)29-25)35(32,33)23-6-4-5-22(13-23)34-3/h4-14,17-18,27H,15-16H2,1-3H3,(H,26,28,29)/t17-,18+
InChIKeyGLRBJDQXLPBXND-HDICACEKSA-N
XLogP3.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-(3-methoxyphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 171349227
7-(3-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171352413
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 175600138
[4-[[7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 171357994
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
CID 164813630
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
CID 139969358
ethane;1-(3-methoxyphenyl)sulfonylindole
CID 157094822
N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
CID 122438961
1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 22134731
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 166642383) is N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1.
What is the InChIKey of N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is GLRBJDQXLPBXND-HDICACEKSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-15-30(16-18(2)27-17)21-9-7-20(8-10-21)28-25-26-14-19-11-12-31(24(19)29-25)35(32,33)23-6-4-5-22(13-23)34-3/h4-14,17-18,27H,15-16H2,1-3H3,(H,26,28,29)/t17-,18+.
What are the key properties of N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 492.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-7-(3-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166642383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).