benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C32H36N6O5 — CID 11996227

IUPACbenzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3nc(NC(=O)C(C)(C)C)nc(N4CCN(C(=O)OCc5ccccc5)CC4)c3c2)cc1OC
InChIInChI=1S/C32H36N6O5/c1-32(2,3)29(39)36-30-34-27-24(17-23(19-33-27)22-11-12-25(41-4)26(18-22)42-5)28(35-30)37-13-15-38(16-14-37)31(40)43-20-21-9-7-6-8-10-21/h6-12,17-19H,13-16,20H2,1-5H3,(H,33,34,35,36,39)
InChIKeyJBZQHEQXBAQORX-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.15
Rot. Bonds7

About benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 11996227) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID11996227
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Namebenzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3nc(NC(=O)C(C)(C)C)nc(N4CCN(C(=O)OCc5ccccc5)CC4)c3c2)cc1OC
InChIInChI=1S/C32H36N6O5/c1-32(2,3)29(39)36-30-34-27-24(17-23(19-33-27)22-11-12-25(41-4)26(18-22)42-5)28(35-30)37-13-15-38(16-14-37)31(40)43-20-21-9-7-6-8-10-21/h6-12,17-19H,13-16,20H2,1-5H3,(H,33,34,35,36,39)
InChIKeyJBZQHEQXBAQORX-UHFFFAOYSA-N
XLogP5.15
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 2,4-bis(2,2-dimethylpropanoylamino)-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
CID 10885806
tert-butyl 4-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methoxy-7-phenylmethoxyquinazolin-4-yl]piperazine-1-carboxylate
CID 130454370
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylacetamide
CID 155556093
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide
CID 68919243
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
CID 168978371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 11996227) is benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is COc1ccc(-c2cnc3nc(NC(=O)C(C)(C)C)nc(N4CCN(C(=O)OCc5ccccc5)CC4)c3c2)cc1OC.
What is the InChIKey of benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JBZQHEQXBAQORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-32(2,3)29(39)36-30-34-27-24(17-23(19-33-27)22-11-12-25(41-4)26(18-22)42-5)28(35-30)37-13-15-38(16-14-37)31(40)43-20-21-9-7-6-8-10-21/h6-12,17-19H,13-16,20H2,1-5H3,(H,33,34,35,36,39).
What are the key properties of benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(3,4-dimethoxyphenyl)-2-(2,2-dimethylpropanoylamino)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11996227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).