6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine

C26H35N7O — CID 174180811

IUPAC6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c(N2CCCCOCCC2)n1
InChIInChI=1S/C26H35N7O/c1-20-18-21-19-27-26(29-22-6-8-23(9-7-22)32-14-12-31(2)13-15-32)30-24(21)25(28-20)33-10-3-4-16-34-17-5-11-33/h6-9,18-19H,3-5,10-17H2,1-2H3,(H,27,29,30)
InChIKeyQMWOOHJYMQCPDN-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.84
Rot. Bonds4

About 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine

6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 174180811) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID174180811
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c(N2CCCCOCCC2)n1
InChIInChI=1S/C26H35N7O/c1-20-18-21-19-27-26(29-22-6-8-23(9-7-22)32-14-12-31(2)13-15-32)30-24(21)25(28-20)33-10-3-4-16-34-17-5-11-33/h6-9,18-19H,3-5,10-17H2,1-2H3,(H,27,29,30)
InChIKeyQMWOOHJYMQCPDN-UHFFFAOYSA-N
XLogP3.84
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine
CID 174180876
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
4-N-tert-butyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112924707
7-cyclopropyl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 70951109
6-acetyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrano[2,3-d]pyrimidin-7-one
CID 151440366
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 174180811) is 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine is Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c(N2CCCCOCCC2)n1.
What is the InChIKey of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is QMWOOHJYMQCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O/c1-20-18-21-19-27-26(29-22-6-8-23(9-7-22)32-14-12-31(2)13-15-32)30-24(21)25(28-20)33-10-3-4-16-34-17-5-11-33/h6-9,18-19H,3-5,10-17H2,1-2H3,(H,27,29,30).
What are the key properties of 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine?
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 461.61 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 174180811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).