tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate

C28H37N5O5 — CID 137491299

IUPACtert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
SMILESCOc1cc(OC)cc(-c2cc3cnc(C)nc3n(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2=O)c1
InChIInChI=1S/C28H37N5O5/c1-19-29-18-21-16-24(20-14-22(36-5)17-23(15-20)37-6)26(34)33(25(21)30-19)9-7-8-31-10-12-32(13-11-31)27(35)38-28(2,3)4/h14-18H,7-13H2,1-6H3
InChIKeyNHFAMWGTKQOQFU-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate (PubChem CID 137491299) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
PubChem CID137491299
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Nametert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
SMILESCOc1cc(OC)cc(-c2cc3cnc(C)nc3n(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2=O)c1
InChIInChI=1S/C28H37N5O5/c1-19-29-18-21-16-24(20-14-22(36-5)17-23(15-20)37-6)26(34)33(25(21)30-19)9-7-8-31-10-12-32(13-11-31)27(35)38-28(2,3)4/h14-18H,7-13H2,1-6H3
InChIKeyNHFAMWGTKQOQFU-UHFFFAOYSA-N
XLogP3.73
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-(2-chloro-3,5-dimethoxyphenyl)-2-(2,2-difluoroethylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295891
tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 140782230
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295972
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[3-(4-prop-2-ynoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 126595654
2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
CID 162716483
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[5-[5-[3-(3-chlorophenoxy)phenyl]imino-2-methyl-6,7-dihydropyrido[2,3-d]pyrimidin-8-yl]pentyl]piperazine-1-carboxylate
CID 139973664
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate (CID 137491299) is tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate is COc1cc(OC)cc(-c2cc3cnc(C)nc3n(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2=O)c1.
What is the InChIKey of tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate?
The InChIKey is NHFAMWGTKQOQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-19-29-18-21-16-24(20-14-22(36-5)17-23(15-20)37-6)26(34)33(25(21)30-19)9-7-8-31-10-12-32(13-11-31)27(35)38-28(2,3)4/h14-18H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 137491299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).