N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid

C70H78N16O10 — CID 164960520

IUPACN-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
SMILESCCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(CC(=O)O)CC5)cc4)nc32)cc1.CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1
InChIInChI=1S/C36H40N8O6.C34H38N8O4/c1-4-32(45)38-26-7-5-24(6-8-26)21-44-34-25(22-43(36(44)48)29-17-30(49-2)19-31(18-29)50-3)20-37-35(40-34)39-27-9-11-28(12-10-27)42-15-13-41(14-16-42)23-33(46)47;1-4-31(43)37-25-7-5-23(6-8-25)21-42-32-24(22-41(34(42)44)28-17-29(45-2)19-30(18-28)46-3)20-36-33(39-32)38-26-9-11-27(12-10-26)40-15-13-35-14-16-40/h5-12,17-20H,4,13-16,21-23H2,1-3H3,(H,38,45)(H,46,47)(H,37,39,40);5-12,17-20,35H,4,13-16,21-22H2,1-3H3,(H,37,43)(H,36,38,39)
InChIKeyBTUVTLMLRATYJC-UHFFFAOYSA-N
MW1303.50 g/mol
LogP10.08
Rot. Bonds22

About N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid

N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid (PubChem CID 164960520) has the molecular formula C70H78N16O10 and a molecular weight of 1303.50 g/mol. Its IUPAC name is N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound NameN-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
PubChem CID164960520
Molecular FormulaC70H78N16O10
Molecular Weight1303.50 g/mol
Exact Mass1302.61
IUPAC NameN-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
SMILESCCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(CC(=O)O)CC5)cc4)nc32)cc1.CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1
InChIInChI=1S/C36H40N8O6.C34H38N8O4/c1-4-32(45)38-26-7-5-24(6-8-26)21-44-34-25(22-43(36(44)48)29-17-30(49-2)19-31(18-29)50-3)20-37-35(40-34)39-27-9-11-28(12-10-27)42-15-13-41(14-16-42)23-33(46)47;1-4-31(43)37-25-7-5-23(6-8-25)21-42-32-24(22-41(34(42)44)28-17-29(45-2)19-30(18-28)46-3)20-36-33(39-32)38-26-9-11-27(12-10-26)40-15-13-35-14-16-40/h5-12,17-20H,4,13-16,21-23H2,1-3H3,(H,38,45)(H,46,47)(H,37,39,40);5-12,17-20,35H,4,13-16,21-22H2,1-3H3,(H,37,43)(H,36,38,39)
InChIKeyBTUVTLMLRATYJC-UHFFFAOYSA-N
XLogP10.08
TPSA276.89 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.50
LogP ≤ 510.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate
CID 155709943
4-(5-aminopentoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;deuterio(fluoro)methane;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]phenyl]piperazin-1-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]acetamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 165009529
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 167483254
7-anilino-3-(3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
CID 159292935
3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 68859950
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163679428
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 148980620
N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen
CID 143583247
tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
CID 90437508
N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 144709093
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid (CID 164960520) is N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid is CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(CC(=O)O)CC5)cc4)nc32)cc1.CCC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)cc1.
What is the InChIKey of N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The InChIKey is BTUVTLMLRATYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O6.C34H38N8O4/c1-4-32(45)38-26-7-5-24(6-8-26)21-44-34-25(22-43(36(44)48)29-17-30(49-2)19-31(18-29)50-3)20-37-35(40-34)39-27-9-11-28(12-10-27)42-15-13-41(14-16-42)23-33(46)47;1-4-31(43)37-25-7-5-23(6-8-25)21-42-32-24(22-41(34(42)44)28-17-29(45-2)19-30(18-28)46-3)20-36-33(39-32)38-26-9-11-27(12-10-26)40-15-13-35-14-16-40/h5-12,17-20H,4,13-16,21-23H2,1-3H3,(H,38,45)(H,46,47)(H,37,39,40);5-12,17-20,35H,4,13-16,21-22H2,1-3H3,(H,37,43)(H,36,38,39).
What are the key properties of N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid?
N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 1303.50 g/mol, XLogP of 10.08, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 164960520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).