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

C22H26ClN7O2 — CID 54515584

IUPACethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCN(c2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H26ClN7O2/c1-3-32-19(31)13-29(2)17-7-9-30(10-8-17)22-24-12-18-20(28-22)21(26-14-25-18)27-16-6-4-5-15(23)11-16/h4-6,11-12,14,17H,3,7-10,13H2,1-2H3,(H,25,26,27)
InChIKeyYMEUTFFWVKCJPB-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.28
Rot. Bonds7

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

ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate (PubChem CID 54515584) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
PubChem CID54515584
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Nameethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CCN(c2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H26ClN7O2/c1-3-32-19(31)13-29(2)17-7-9-30(10-8-17)22-24-12-18-20(28-22)21(26-14-25-18)27-16-6-4-5-15(23)11-16/h4-6,11-12,14,17H,3,7-10,13H2,1-2H3,(H,25,26,27)
InChIKeyYMEUTFFWVKCJPB-UHFFFAOYSA-N
XLogP3.28
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one
CID 54191273
ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
CID 54391019
methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 54110285
methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 19709382
N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetamide
CID 19709367
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
2-[carboxymethyl-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methyl]amino]acetic acid
CID 54284560
N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
CID 70134791
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 18967293
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate (CID 54515584) is ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate is CCOC(=O)CN(C)C1CCN(c2ncc3ncnc(Nc4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate?
The InChIKey is YMEUTFFWVKCJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-3-32-19(31)13-29(2)17-7-9-30(10-8-17)22-24-12-18-20(28-22)21(26-14-25-18)27-16-6-4-5-15(23)11-16/h4-6,11-12,14,17H,3,7-10,13H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate?
ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate has a molecular weight of 455.95 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 54515584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).