CID 173201398

C33H48ClN5NaO6Si2 — CID 173201398

IUPAC—
SMILESCN([Si](C)C)[Si](C)(C)C.COCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c2c1OCO2.[H-].[Na+]
InChIInChI=1S/C27H29ClN4O6.C6H18NSi2.Na.H/c1-33-9-3-5-18-13-20(28)24(26-25(18)37-17-38-26)31-27-19-14-22(34-2)23(15-21(19)29-16-30-27)36-10-4-6-32-7-11-35-12-8-32;1-7(8(2)3)9(4,5)6;;/h13-16H,4,6-12,17H2,1-2H3,(H,29,30,31);1-6H3;;/q;;+1;-1
InChIKeyZRLNTBRLSIQCCS-UHFFFAOYSA-N
MW725.39 g/mol
LogP2.98
Rot. Bonds11

About CID 173201398

CID 173201398 (PubChem CID 173201398) has the molecular formula C33H48ClN5NaO6Si2 and a molecular weight of 725.39 g/mol.

Molecular Properties

Compound NameCID 173201398
PubChem CID173201398
Molecular FormulaC33H48ClN5NaO6Si2
Molecular Weight725.39 g/mol
Exact Mass724.27
IUPAC Name—
SMILESCN([Si](C)C)[Si](C)(C)C.COCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c2c1OCO2.[H-].[Na+]
InChIInChI=1S/C27H29ClN4O6.C6H18NSi2.Na.H/c1-33-9-3-5-18-13-20(28)24(26-25(18)37-17-38-26)31-27-19-14-22(34-2)23(15-21(19)29-16-30-27)36-10-4-6-32-7-11-35-12-8-32;1-7(8(2)3)9(4,5)6;;/h13-16H,4,6-12,17H2,1-2H3,(H,29,30,31);1-6H3;;/q;;+1;-1
InChIKeyZRLNTBRLSIQCCS-UHFFFAOYSA-N
XLogP2.98
TPSA99.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-fluoro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68881186
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine
CID 10347986
N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 68881927
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
CID 68881181
2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
CID 91146976
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
1-[4-[3-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11489610
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
6-methoxy-N-(5-methyl-2-pyridinyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 142051918
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330191
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482

Frequently Asked Questions

What is the IUPAC name of CID 173201398?
The IUPAC name of CID 173201398 (CID 173201398) is not available.
What is the SMILES notation for CID 173201398?
The canonical SMILES for CID 173201398 is CN([Si](C)C)[Si](C)(C)C.COCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c2c1OCO2.[H-].[Na+].
What is the InChIKey of CID 173201398?
The InChIKey is ZRLNTBRLSIQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6.C6H18NSi2.Na.H/c1-33-9-3-5-18-13-20(28)24(26-25(18)37-17-38-26)31-27-19-14-22(34-2)23(15-21(19)29-16-30-27)36-10-4-6-32-7-11-35-12-8-32;1-7(8(2)3)9(4,5)6;;/h13-16H,4,6-12,17H2,1-2H3,(H,29,30,31);1-6H3;;/q;;+1;-1.
What are the key properties of CID 173201398?
CID 173201398 has a molecular weight of 725.39 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173201398 is sourced from PubChem (CID 173201398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).