1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea

C37H48N8OSi — CID 171546285

IUPAC1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)[Si](C#Cc1cc(NC(=O)NCc2ccccc2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C37H48N8OSi/c1-26(2)47(27(3)4,28(5)6)22-17-30-23-34(42-37(46)39-24-29-11-9-8-10-12-29)41-35-33(30)25-38-36(43-35)40-31-13-15-32(16-14-31)45-20-18-44(7)19-21-45/h8-16,23,25-28H,18-21,24H2,1-7H3,(H3,38,39,40,41,42,43,46)
InChIKeyOIFKWCDPWKGOHK-UHFFFAOYSA-N
MW648.93 g/mol
LogP7.41
Rot. Bonds9

About 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea

1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546285) has the molecular formula C37H48N8OSi and a molecular weight of 648.93 g/mol. Its IUPAC name is 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID171546285
Molecular FormulaC37H48N8OSi
Molecular Weight648.93 g/mol
Exact Mass648.37
IUPAC Name1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)[Si](C#Cc1cc(NC(=O)NCc2ccccc2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C
InChIInChI=1S/C37H48N8OSi/c1-26(2)47(27(3)4,28(5)6)22-17-30-23-34(42-37(46)39-24-29-11-9-8-10-12-29)41-35-33(30)25-38-36(43-35)40-31-13-15-32(16-14-31)45-20-18-44(7)19-21-45/h8-16,23,25-28H,18-21,24H2,1-7H3,(H3,38,39,40,41,42,43,46)
InChIKeyOIFKWCDPWKGOHK-UHFFFAOYSA-N
XLogP7.41
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea with MolForge

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Related Compounds

N-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxamide
CID 171546237
1-(3-methyloxolan-3-yl)-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546226
1-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]-3-(oxetan-3-ylmethyl)urea
CID 171546462
cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
CID 171546287
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpyrazol-3-yl)methyl]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547179
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-oxopyrrolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546969
1-(cyclopentylmethyl)-3-[2-methylsulfanyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea
CID 171546357
tert-butyl 4-[4-[[7-(4-cyclopentyl-2-oxo-1,3-oxazolidin-3-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171546345
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,3-oxazol-5-ylmethyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547006
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546285) is 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)[Si](C#Cc1cc(NC(=O)NCc2ccccc2)nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12)(C(C)C)C(C)C.
What is the InChIKey of 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is OIFKWCDPWKGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8OSi/c1-26(2)47(27(3)4,28(5)6)22-17-30-23-34(42-37(46)39-24-29-11-9-8-10-12-29)41-35-33(30)25-38-36(43-35)40-31-13-15-32(16-14-31)45-20-18-44(7)19-21-45/h8-16,23,25-28H,18-21,24H2,1-7H3,(H3,38,39,40,41,42,43,46).
What are the key properties of 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 648.93 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).