4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide

C26H30N6O3S — CID 58060434

IUPAC4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide
SMILESCc1cccc(NC2=Nc3c(nc(CCCc4ccc(S(N)(=O)=O)cc4)nc3N3CCOCC3)C2)c1
InChIInChI=1S/C26H30N6O3S/c1-18-4-2-6-20(16-18)28-24-17-22-25(30-24)26(32-12-14-35-15-13-32)31-23(29-22)7-3-5-19-8-10-21(11-9-19)36(27,33)34/h2,4,6,8-11,16H,3,5,7,12-15,17H2,1H3,(H,28,30)(H2,27,33,34)
InChIKeyVAEVRURJWDVXKF-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.14
Rot. Bonds7

About 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide

4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide (PubChem CID 58060434) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide
PubChem CID58060434
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide
SMILESCc1cccc(NC2=Nc3c(nc(CCCc4ccc(S(N)(=O)=O)cc4)nc3N3CCOCC3)C2)c1
InChIInChI=1S/C26H30N6O3S/c1-18-4-2-6-20(16-18)28-24-17-22-25(30-24)26(32-12-14-35-15-13-32)31-23(29-22)7-3-5-19-8-10-21(11-9-19)36(27,33)34/h2,4,6,8-11,16H,3,5,7,12-15,17H2,1H3,(H,28,30)(H2,27,33,34)
InChIKeyVAEVRURJWDVXKF-UHFFFAOYSA-N
XLogP3.14
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propan-2-one
CID 58060534
1-[6-(4-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propan-2-one
CID 58234858
N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-amine
CID 58060404
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 7338939
S-[4-[2-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]ethyl]phenyl]thiohydroxylamine
CID 59769696
2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42785892
N'-[(3-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108984696
N-(3-morpholin-4-ylpropyl)-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108518499
3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzamide
CID 16890049
4-(3-hydroxypropyl)-N-(3-methylphenyl)benzenesulfonamide
CID 39436095
2-N-(3-methylphenyl)-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18580405
5-[(4-ethylphenyl)sulfonylamino]-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53056710

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide (CID 58060434) is 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide is Cc1cccc(NC2=Nc3c(nc(CCCc4ccc(S(N)(=O)=O)cc4)nc3N3CCOCC3)C2)c1.
What is the InChIKey of 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide?
The InChIKey is VAEVRURJWDVXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-18-4-2-6-20(16-18)28-24-17-22-25(30-24)26(32-12-14-35-15-13-32)31-23(29-22)7-3-5-19-8-10-21(11-9-19)36(27,33)34/h2,4,6,8-11,16H,3,5,7,12-15,17H2,1H3,(H,28,30)(H2,27,33,34).
What are the key properties of 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide?
4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(3-methylanilino)-4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-2-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 58060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).