4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C24H22N8O3S — CID 58275326

IUPAC4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C#N)CC4)c3n2)cn1
InChIInChI=1S/C24H22N8O3S/c1-35-20-9-4-16(13-27-20)18-7-8-19-21(29-18)22(32-24(14-25)10-11-24)31-23(30-19)28-12-15-2-5-17(6-3-15)36(26,33)34/h2-9,13H,10-12H2,1H3,(H2,26,33,34)(H2,28,30,31,32)
InChIKeyWADLLOQMZBCEQA-UHFFFAOYSA-N
MW502.56 g/mol
LogP2.82
Rot. Bonds8

About 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide

4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 58275326) has the molecular formula C24H22N8O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID58275326
Molecular FormulaC24H22N8O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C#N)CC4)c3n2)cn1
InChIInChI=1S/C24H22N8O3S/c1-35-20-9-4-16(13-27-20)18-7-8-19-21(29-18)22(32-24(14-25)10-11-24)31-23(30-19)28-12-15-2-5-17(6-3-15)36(26,33)34/h2-9,13H,10-12H2,1H3,(H2,26,33,34)(H2,28,30,31,32)
InChIKeyWADLLOQMZBCEQA-UHFFFAOYSA-N
XLogP2.82
TPSA168.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 58275326) is 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is COc1ccc(-c2ccc3nc(NCc4ccc(S(N)(=O)=O)cc4)nc(NC4(C#N)CC4)c3n2)cn1.
What is the InChIKey of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is WADLLOQMZBCEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S/c1-35-20-9-4-16(13-27-20)18-7-8-19-21(29-18)22(32-24(14-25)10-11-24)31-23(30-19)28-12-15-2-5-17(6-3-15)36(26,33)34/h2-9,13H,10-12H2,1H3,(H2,26,33,34)(H2,28,30,31,32).
What are the key properties of 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 502.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(1-cyanocyclopropyl)amino]-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 58275326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).