4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide

C27H29N7O5S2 — CID 69314190

IUPAC4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide
SMILESCS(=O)(=O)CCc1nc(N(N)Cc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)nc12
InChIInChI=1S/C27H29N7O5S2/c1-40(36,37)15-14-24-25-23(32-27(33-24)34(28)16-17-2-10-21(11-3-17)41(29,38)39)13-12-22(31-25)18-4-6-19(7-5-18)26(35)30-20-8-9-20/h2-7,10-13,20H,8-9,14-16,28H2,1H3,(H,30,35)(H2,29,38,39)
InChIKeyZDHXUJDFFUCGAP-UHFFFAOYSA-N
MW595.71 g/mol
LogP1.70
Rot. Bonds10

About 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide

4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide (PubChem CID 69314190) has the molecular formula C27H29N7O5S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide
PubChem CID69314190
Molecular FormulaC27H29N7O5S2
Molecular Weight595.71 g/mol
Exact Mass595.17
IUPAC Name4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide
SMILESCS(=O)(=O)CCc1nc(N(N)Cc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)nc12
InChIInChI=1S/C27H29N7O5S2/c1-40(36,37)15-14-24-25-23(32-27(33-24)34(28)16-17-2-10-21(11-3-17)41(29,38)39)13-12-22(31-25)18-4-6-19(7-5-18)26(35)30-20-8-9-20/h2-7,10-13,20H,8-9,14-16,28H2,1H3,(H,30,35)(H2,29,38,39)
InChIKeyZDHXUJDFFUCGAP-UHFFFAOYSA-N
XLogP1.70
TPSA191.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.71
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4-propylpyrido[3,2-d]pyrimidin-6-yl)-N-cyclopropylbenzamide
CID 68915273
4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 139324782
4-[2-amino-4-(3-methoxypropylamino)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide
CID 66810336
N-cyclopropyl-4-[6-phenyl-8-[2-(4-sulfamoylphenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57381228
N-cyclopropyl-2-[methylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 113152507
N-cyclopropyl-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
CID 25017565
4-[[[6-(4-aminophenyl)-4-cyclopropyloxypyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 69319698
4-[[benzenesulfonyl(methyl)amino]methyl]-N-cyclopropylbenzamide
CID 95933789
N-cyclopropyl-5-[2-(4-sulfamoylphenyl)ethylamino]pyridine-3-carboxamide
CID 109223606
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-2,3-diethyl-N-methylquinoxaline-6-carboxamide
CID 30797400
N-cyclopropyl-4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53287051
4-sulfamoyl-N-[(3S)-thiolan-3-yl]benzamide
CID 39826173

Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide (CID 69314190) is 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide is CS(=O)(=O)CCc1nc(N(N)Cc2ccc(S(N)(=O)=O)cc2)nc2ccc(-c3ccc(C(=O)NC4CC4)cc3)nc12.
What is the InChIKey of 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide?
The InChIKey is ZDHXUJDFFUCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5S2/c1-40(36,37)15-14-24-25-23(32-27(33-24)34(28)16-17-2-10-21(11-3-17)41(29,38)39)13-12-22(31-25)18-4-6-19(7-5-18)26(35)30-20-8-9-20/h2-7,10-13,20H,8-9,14-16,28H2,1H3,(H,30,35)(H2,29,38,39).
What are the key properties of 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide?
4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide has a molecular weight of 595.71 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[amino-[(4-sulfamoylphenyl)methyl]amino]-4-(2-methylsulfonylethyl)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 69314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).