N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine

C32H35N7 — CID 165389483

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
SMILESCc1cc(Nc2ncc3nc(-c4c(C)cccc4C(C)C)c4ccncc4c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H35N7/c1-20(2)24-8-6-7-21(3)29(24)31-25-11-12-33-18-26(25)30-27(36-31)19-34-32(37-30)35-23-9-10-28(22(4)17-23)39-15-13-38(5)14-16-39/h6-12,17-20H,13-16H2,1-5H3,(H,34,35,37)
InChIKeyYPRNVIRFTKEGAQ-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.48
Rot. Bonds5

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine (PubChem CID 165389483) has the molecular formula C32H35N7 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
PubChem CID165389483
Molecular FormulaC32H35N7
Molecular Weight517.68 g/mol
Exact Mass517.30
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
SMILESCc1cc(Nc2ncc3nc(-c4c(C)cccc4C(C)C)c4ccncc4c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C32H35N7/c1-20(2)24-8-6-7-21(3)29(24)31-25-11-12-33-18-26(25)30-27(36-31)19-34-32(37-30)35-23-9-10-28(22(4)17-23)39-15-13-38(5)14-16-39/h6-12,17-20H,13-16H2,1-5H3,(H,34,35,37)
InChIKeyYPRNVIRFTKEGAQ-UHFFFAOYSA-N
XLogP6.48
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-6-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,6]naphthyridin-2-amine
CID 165389459
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 169275296
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
CID 70880907
CID 70880907

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine (CID 165389483) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine is Cc1cc(Nc2ncc3nc(-c4c(C)cccc4C(C)C)c4ccncc4c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine?
The InChIKey is YPRNVIRFTKEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7/c1-20(2)24-8-6-7-21(3)29(24)31-25-11-12-33-18-26(25)30-27(36-31)19-34-32(37-30)35-23-9-10-28(22(4)17-23)39-15-13-38(5)14-16-39/h6-12,17-20H,13-16H2,1-5H3,(H,34,35,37).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine has a molecular weight of 517.68 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine is sourced from PubChem (CID 165389483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).