6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C25H28ClN9O2 — CID 91557424

IUPAC6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCNc1cc(Nc2ncc3c(=O)n(-c4cc(Cl)ccc4N)c(=O)[nH]c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H28ClN9O2/c1-3-28-19-13-16(5-7-20(19)34-10-8-33(2)9-11-34)30-24-29-14-17-22(31-24)32-25(37)35(23(17)36)21-12-15(26)4-6-18(21)27/h4-7,12-14,28H,3,8-11,27H2,1-2H3,(H2,29,30,31,32,37)
InChIKeyDDRXMIINJXFIGW-UHFFFAOYSA-N
MW522.01 g/mol
LogP2.63
Rot. Bonds6

About 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 91557424) has the molecular formula C25H28ClN9O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID91557424
Molecular FormulaC25H28ClN9O2
Molecular Weight522.01 g/mol
Exact Mass521.21
IUPAC Name6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCNc1cc(Nc2ncc3c(=O)n(-c4cc(Cl)ccc4N)c(=O)[nH]c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H28ClN9O2/c1-3-28-19-13-16(5-7-20(19)34-10-8-33(2)9-11-34)30-24-29-14-17-22(31-24)32-25(37)35(23(17)36)21-12-15(26)4-6-18(21)27/h4-7,12-14,28H,3,8-11,27H2,1-2H3,(H2,29,30,31,32,37)
InChIKeyDDRXMIINJXFIGW-UHFFFAOYSA-N
XLogP2.63
TPSA137.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dichlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 137437143
2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 46213940
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
ethyl 1-[4-[[6-(2-amino-6-chlorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 89060359
2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794115
3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58458132
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 171547301
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
6-[3-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-4-oxo-1H-pyridin-2-yl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 167514010

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 91557424) is 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CCNc1cc(Nc2ncc3c(=O)n(-c4cc(Cl)ccc4N)c(=O)[nH]c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is DDRXMIINJXFIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9O2/c1-3-28-19-13-16(5-7-20(19)34-10-8-33(2)9-11-34)30-24-29-14-17-22(31-24)32-25(37)35(23(17)36)21-12-15(26)4-6-18(21)27/h4-7,12-14,28H,3,8-11,27H2,1-2H3,(H2,29,30,31,32,37).
What are the key properties of 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 522.01 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-chlorophenyl)-2-[3-(ethylamino)-4-(4-methylpiperazin-1-yl)anilino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 91557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).