(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide

C46H53ClN12O6S2 — CID 158418365

IUPAC(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3N)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3NS(=O)(=O)c3ccccc3)nc2N1C(C)C.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C23H26N6O3S.C17H22N6O.C6H5ClO2S/c1-5-19-23(30)28(4)20-14-25-21(26-22(20)29(19)15(2)3)17-11-12-24-13-18(17)27-33(31,32)16-9-7-6-8-10-16;1-5-13-17(24)22(4)14-9-20-15(11-6-7-19-8-12(11)18)21-16(14)23(13)10(2)3;7-10(8,9)6-4-2-1-3-5-6/h6-15,19,27H,5H2,1-4H3;6-10,13H,5,18H2,1-4H3;1-5H/t19-;13-;/m11./s1
InChIKeyHAELCOOTIOGTRF-FXBABNFESA-N
MW969.59 g/mol
LogP7.01
Rot. Bonds10

About (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide

(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 158418365) has the molecular formula C46H53ClN12O6S2 and a molecular weight of 969.59 g/mol. Its IUPAC name is (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID158418365
Molecular FormulaC46H53ClN12O6S2
Molecular Weight969.59 g/mol
Exact Mass968.33
IUPAC Name(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3N)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3NS(=O)(=O)c3ccccc3)nc2N1C(C)C.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C23H26N6O3S.C17H22N6O.C6H5ClO2S/c1-5-19-23(30)28(4)20-14-25-21(26-22(20)29(19)15(2)3)17-11-12-24-13-18(17)27-33(31,32)16-9-7-6-8-10-16;1-5-13-17(24)22(4)14-9-20-15(11-6-7-19-8-12(11)18)21-16(14)23(13)10(2)3;7-10(8,9)6-4-2-1-3-5-6/h6-15,19,27H,5H2,1-4H3;6-10,13H,5,18H2,1-4H3;1-5H/t19-;13-;/m11./s1
InChIKeyHAELCOOTIOGTRF-FXBABNFESA-N
XLogP7.01
TPSA230.77 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.59
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 141451386
4-[(5,8-dimethyl-6-oxo-7-phenyl-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 162477922
N-[2-methyl-5-[2-[4-methyl-6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]benzenesulfonamide
CID 60141338
4-[(7-benzyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 152913518
6-[[[8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
CID 118440422
6-[[[8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
CID 118440531
6-[[[2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-7-oxopteridin-6-yl]amino]methyl]pyridine-3-sulfonamide
CID 118440461
4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide
CID 59465932
4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-methylpyrimidin-4-yl)benzenesulfonamide
CID 67476919
1-benzyl-2,4-dimethyl-7-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
CID 118607965
1-benzyl-2,4-dimethyl-7-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
CID 118608597
1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 139367425

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide (CID 158418365) is (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide is CC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3N)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(-c3ccncc3NS(=O)(=O)c3ccccc3)nc2N1C(C)C.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is HAELCOOTIOGTRF-FXBABNFESA-N. The full InChI is InChI=1S/C23H26N6O3S.C17H22N6O.C6H5ClO2S/c1-5-19-23(30)28(4)20-14-25-21(26-22(20)29(19)15(2)3)17-11-12-24-13-18(17)27-33(31,32)16-9-7-6-8-10-16;1-5-13-17(24)22(4)14-9-20-15(11-6-7-19-8-12(11)18)21-16(14)23(13)10(2)3;7-10(8,9)6-4-2-1-3-5-6/h6-15,19,27H,5H2,1-4H3;6-10,13H,5,18H2,1-4H3;1-5H/t19-;13-;/m11./s1.
What are the key properties of (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide?
(7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 969.59 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(3-amino-4-pyridinyl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;benzenesulfonyl chloride;N-[4-[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 158418365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).