methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate

C21H24BrN7O2 — CID 70134791

IUPACmethyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(N(C)c2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1
InChIInChI=1S/C21H24BrN7O2/c1-28(16-6-8-29(9-7-16)12-18(30)31-2)21-23-11-17-19(27-21)20(25-13-24-17)26-15-5-3-4-14(22)10-15/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,24,25,26)
InChIKeyRVEALIUGCDQCHC-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate

methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate (PubChem CID 70134791) has the molecular formula C21H24BrN7O2 and a molecular weight of 486.37 g/mol. Its IUPAC name is methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
PubChem CID70134791
Molecular FormulaC21H24BrN7O2
Molecular Weight486.37 g/mol
Exact Mass485.12
IUPAC Namemethyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(N(C)c2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1
InChIInChI=1S/C21H24BrN7O2/c1-28(16-6-8-29(9-7-16)12-18(30)31-2)21-23-11-17-19(27-21)20(25-13-24-17)26-15-5-3-4-14(22)10-15/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,24,25,26)
InChIKeyRVEALIUGCDQCHC-UHFFFAOYSA-N
XLogP3.00
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate with MolForge

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Related Compounds

4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709306
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate
CID 22269882
4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54440990
ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 54515584
methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 19709382
ethyl 2-[4-[2-[4-(3-bromoanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]acetate
CID 54149290
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetamide
CID 19709367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate (CID 70134791) is methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate is COC(=O)CN1CCC(N(C)c2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1.
What is the InChIKey of methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate?
The InChIKey is RVEALIUGCDQCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN7O2/c1-28(16-6-8-29(9-7-16)12-18(30)31-2)21-23-11-17-19(27-21)20(25-13-24-17)26-15-5-3-4-14(22)10-15/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate?
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate has a molecular weight of 486.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 70134791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).