2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C26H28N6O2 — CID 137051832

IUPAC2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(Oc2nc3cnccc3c(=O)[nH]2)ccc1N(C)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C26H28N6O2/c1-18-15-21(34-26-28-23-17-27-10-9-22(23)25(33)29-26)7-8-24(18)31(3)19-5-4-6-20(16-19)32-13-11-30(2)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,33)
InChIKeyLKMJPIFWTMKJEK-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137051832) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137051832
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(Oc2nc3cnccc3c(=O)[nH]2)ccc1N(C)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C26H28N6O2/c1-18-15-21(34-26-28-23-17-27-10-9-22(23)25(33)29-26)7-8-24(18)31(3)19-5-4-6-20(16-19)32-13-11-30(2)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,33)
InChIKeyLKMJPIFWTMKJEK-UHFFFAOYSA-N
XLogP3.94
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[cyclopentyl(methyl)amino]-3-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137072362
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399
2-[(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002340
2-[4-(4-methoxy-N-methylanilino)-2-methylphenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137014294
2-(1-methylindol-5-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002268
2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 167068030
2-[[1-(2-fluorophenyl)-2,3-dihydroindol-5-yl]oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953306
2-[4-(N-methyl-4-propylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002339
2-[4-(N-methyl-4-propoxyanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 166924385
2-[4-[N-(cyclopropylmethyl)-4-methylanilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953255
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137051832) is 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(Oc2nc3cnccc3c(=O)[nH]2)ccc1N(C)c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LKMJPIFWTMKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18-15-21(34-26-28-23-17-27-10-9-22(23)25(33)29-26)7-8-24(18)31(3)19-5-4-6-20(16-19)32-13-11-30(2)12-14-32/h4-10,15-17H,11-14H2,1-3H3,(H,28,29,33).
What are the key properties of 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 456.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[N-methyl-3-(4-methylpiperazin-1-yl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137051832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).