CID 162683375

C29H28N8O2S2 — CID 162683375

IUPAC—
SMILESCc1ccc(CNc2nccc(-c3nccc(C#Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)n3)n2)nc1.SS
InChIInChI=1S/C29H26N8O2.H2S2/c1-19-5-8-23(32-16-19)18-33-27-31-14-12-24(36-27)26-30-13-11-22(35-26)9-6-20-7-10-25-21(15-20)17-34-37(25)28(38)39-29(2,3)4;1-2/h5,7-8,10-17H,18H2,1-4H3,(H,31,33,36);1-2H
InChIKeyCEWUKWQMTIZLBF-UHFFFAOYSA-N
MW584.73 g/mol
LogP5.54
Rot. Bonds4

About CID 162683375

CID 162683375 (PubChem CID 162683375) has the molecular formula C29H28N8O2S2 and a molecular weight of 584.73 g/mol.

Molecular Properties

Compound NameCID 162683375
PubChem CID162683375
Molecular FormulaC29H28N8O2S2
Molecular Weight584.73 g/mol
Exact Mass584.18
IUPAC Name—
SMILESCc1ccc(CNc2nccc(-c3nccc(C#Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)n3)n2)nc1.SS
InChIInChI=1S/C29H26N8O2.H2S2/c1-19-5-8-23(32-16-19)18-33-27-31-14-12-24(36-27)26-30-13-11-22(35-26)9-6-20-7-10-25-21(15-20)17-34-37(25)28(38)39-29(2,3)4;1-2/h5,7-8,10-17H,18H2,1-4H3,(H,31,33,36);1-2H
InChIKeyCEWUKWQMTIZLBF-UHFFFAOYSA-N
XLogP5.54
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[2-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683317
tert-butyl 5-[2-[2-[2-(pyrimidin-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683401
tert-butyl 5-[2-[2-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683264
tert-butyl 5-[2-[2-[2-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683416
tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683456
tert-butyl 5-[2-[2-[2-[[(1R,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 169059764
tert-butyl 7-fluoro-5-[2-[2-[2-[(5-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683304
tert-butyl 5-[2-[2-[2-(oxolan-3-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683285
tert-butyl 5-[2-[2-(2-chloropyrimidin-4-yl)pyrimidin-4-yl]ethynyl]-3-methylindazole-1-carboxylate
CID 162683288
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
tert-butyl 5-[2-[2-[2-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate;deuterioethane;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetaldehyde
CID 167697757
tert-butyl 3-fluoro-5-[2-[2-[2-[(Z)-[(3S)-3-hydroxycyclopentylidene]amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683402

Frequently Asked Questions

What is the IUPAC name of CID 162683375?
The IUPAC name of CID 162683375 (CID 162683375) is not available.
What is the SMILES notation for CID 162683375?
The canonical SMILES for CID 162683375 is Cc1ccc(CNc2nccc(-c3nccc(C#Cc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)n3)n2)nc1.SS.
What is the InChIKey of CID 162683375?
The InChIKey is CEWUKWQMTIZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2.H2S2/c1-19-5-8-23(32-16-19)18-33-27-31-14-12-24(36-27)26-30-13-11-22(35-26)9-6-20-7-10-25-21(15-20)17-34-37(25)28(38)39-29(2,3)4;1-2/h5,7-8,10-17H,18H2,1-4H3,(H,31,33,36);1-2H.
What are the key properties of CID 162683375?
CID 162683375 has a molecular weight of 584.73 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162683375 is sourced from PubChem (CID 162683375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).