tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C30H41FN6O5 — CID 134325703

IUPACtert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(OCCN3CCC(F)C3)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C30H41FN6O5/c1-30(2,3)42-29(39)37-12-10-24-25(20-37)32-27(40-18-17-34-11-9-23(31)19-34)33-26(24)35-13-15-36(16-14-35)28(38)41-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3
InChIKeyUVEMSEHVMAVINN-UHFFFAOYSA-N
MW584.69 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 134325703) has the molecular formula C30H41FN6O5 and a molecular weight of 584.69 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID134325703
Molecular FormulaC30H41FN6O5
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Nametert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(OCCN3CCC(F)C3)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C30H41FN6O5/c1-30(2,3)42-29(39)37-12-10-24-25(20-37)32-27(40-18-17-34-11-9-23(31)19-34)33-26(24)35-13-15-36(16-14-35)28(38)41-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3
InChIKeyUVEMSEHVMAVINN-UHFFFAOYSA-N
XLogP3.65
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

US9758538, Example 105
CID 124193950
2,4-Diamino-7,8-dihydro-5H-1,3,6,9-tetraaza-anthracene-6-carboxylic acid benzyl ester
CID 11783065
US10202371, Example 4
CID 75201316
US10202371, Example 5
CID 75201318
US20240317759, Example 124
CID 166141652
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 132144911
Tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-YL)-2-chloro-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 132145316
(S)-tert-Butyl 4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-(methylthio)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 134325681
4-[2-(cyanomethyl)-5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 8086570
1-[4-[2-(3-Fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42802680
4-{5-[(2-Fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-YL}-N,N-dimethylpiperazine-1-carboxamide
CID 45972555
Benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-YL]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxylate
CID 46050267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 134325703) is tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(OCCN3CCC(F)C3)nc2N2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UVEMSEHVMAVINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN6O5/c1-30(2,3)42-29(39)37-12-10-24-25(20-37)32-27(40-18-17-34-11-9-23(31)19-34)33-26(24)35-13-15-36(16-14-35)28(38)41-21-22-7-5-4-6-8-22/h4-8,23H,9-21H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 584.69 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 134325703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).