N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

C28H23N7O2S — CID 67600466

IUPACN-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(N(CCc3ccccc3)c3cc4[nH]ncc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C28H23N7O2S/c1-2-38(36,37)34-27-14-22-25(17-29-27)30-18-31-28(22)35(13-12-19-8-4-3-5-9-19)26-15-24-23(16-32-33-24)20-10-6-7-11-21(20)26/h2-11,14-18H,1,12-13H2,(H,29,34)(H,32,33)
InChIKeyLFFCTTBTGPCNSX-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.32
Rot. Bonds8

About N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (PubChem CID 67600466) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
PubChem CID67600466
Molecular FormulaC28H23N7O2S
Molecular Weight521.61 g/mol
Exact Mass521.16
IUPAC NameN-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(N(CCc3ccccc3)c3cc4[nH]ncc4c4ccccc34)ncnc2cn1
InChIInChI=1S/C28H23N7O2S/c1-2-38(36,37)34-27-14-22-25(17-29-27)30-18-31-28(22)35(13-12-19-8-4-3-5-9-19)26-15-24-23(16-32-33-24)20-10-6-7-11-21(20)26/h2-11,14-18H,1,12-13H2,(H,29,34)(H,32,33)
InChIKeyLFFCTTBTGPCNSX-UHFFFAOYSA-N
XLogP5.32
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (CID 67600466) is N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc2c(N(CCc3ccccc3)c3cc4[nH]ncc4c4ccccc34)ncnc2cn1.
What is the InChIKey of N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The InChIKey is LFFCTTBTGPCNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S/c1-2-38(36,37)34-27-14-22-25(17-29-27)30-18-31-28(22)35(13-12-19-8-4-3-5-9-19)26-15-24-23(16-32-33-24)20-10-6-7-11-21(20)26/h2-11,14-18H,1,12-13H2,(H,29,34)(H,32,33).
What are the key properties of N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide has a molecular weight of 521.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is sourced from PubChem (CID 67600466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).