tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H34N6O2 — CID 170324719

IUPACtert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN1CCN(Cc2cccc(Nc3ncc4c(n3)CN(C(=O)OC(C)(C)C)CC4)c2)CC1
InChIInChI=1S/C24H34N6O2/c1-24(2,3)32-23(31)30-9-8-19-15-25-22(27-21(19)17-30)26-20-7-5-6-18(14-20)16-29-12-10-28(4)11-13-29/h5-7,14-15H,8-13,16-17H2,1-4H3,(H,25,26,27)
InChIKeyXXLYBOWKZJOYMW-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.26
Rot. Bonds4

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

tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 170324719) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID170324719
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Nametert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCN1CCN(Cc2cccc(Nc3ncc4c(n3)CN(C(=O)OC(C)(C)C)CC4)c2)CC1
InChIInChI=1S/C24H34N6O2/c1-24(2,3)32-23(31)30-9-8-19-15-25-22(27-21(19)17-30)26-20-7-5-6-18(14-20)16-29-12-10-28(4)11-13-29/h5-7,14-15H,8-13,16-17H2,1-4H3,(H,25,26,27)
InChIKeyXXLYBOWKZJOYMW-UHFFFAOYSA-N
XLogP3.26
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 118427978
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 168560738
N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide
CID 52949506
N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123184620
tert-butyl 2-[[(2S,4S)-2-(hydroxymethyl)oxan-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 118369915
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 170324719) is tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CN1CCN(Cc2cccc(Nc3ncc4c(n3)CN(C(=O)OC(C)(C)C)CC4)c2)CC1.
What is the InChIKey of tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XXLYBOWKZJOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-24(2,3)32-23(31)30-9-8-19-15-25-22(27-21(19)17-30)26-20-7-5-6-18(14-20)16-29-12-10-28(4)11-13-29/h5-7,14-15H,8-13,16-17H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 438.58 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170324719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).