N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine

C32H37N6O3+ — CID 171094483

IUPACN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc([N+]5=CCOCC5)c(OC)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C32H37N6O3/c1-7-21(3)25-18-24(10-11-27(25)37(5)8-2)41-28-12-9-23(17-22(28)4)36-31-29-26(34-20-35-31)19-33-32(30(29)39-6)38-13-15-40-16-14-38/h8-13,17-21H,2,7,14-16H2,1,3-6H3,(H,34,35,36)/q+1
InChIKeyNRHAFHMUQMRVPR-UHFFFAOYSA-N
MW553.69 g/mol
LogP6.72
Rot. Bonds10

About N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine

N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine (PubChem CID 171094483) has the molecular formula C32H37N6O3+ and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
PubChem CID171094483
Molecular FormulaC32H37N6O3+
Molecular Weight553.69 g/mol
Exact Mass553.29
IUPAC NameN-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESC=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc([N+]5=CCOCC5)c(OC)c34)cc2C)cc1C(C)CC
InChIInChI=1S/C32H37N6O3/c1-7-21(3)25-18-24(10-11-27(25)37(5)8-2)41-28-12-9-23(17-22(28)4)36-31-29-26(34-20-35-31)19-33-32(30(29)39-6)38-13-15-40-16-14-38/h8-13,17-21H,2,7,14-16H2,1,3-6H3,(H,34,35,36)/q+1
InChIKeyNRHAFHMUQMRVPR-UHFFFAOYSA-N
XLogP6.72
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-N-methyl-5-piperidin-4-yloxypyrido[3,4-d]pyrimidine-4,6-diamine
CID 171095038
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,12,14,16-pentaen-12-amine
CID 171095502
[[[4-butan-2-yl-6-[4-[[5-methoxy-6-(1-methylpiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-3-pyridinyl]-ethenylamino]-methylboranyl]formaldehyde
CID 171095176
N-[4-[[4-butan-2-yl-5-[ethenyl(methyl)amino]-2-pyridinyl]oxy]-3-methylphenyl]-5-methyl-9-oxa-2,5,13,15,18-pentazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171094650
N-[4-[4-[ethenyl(methyl)amino]-3-propylphenoxy]-3-methylphenyl]-6-methyl-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine;ethylcyclobutane;propan-2-ol
CID 162428875
ethane;5-methoxy-6-[4-(2-methoxyethyl)-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 171095659
1-[4-[4-[4-[4-[ethenyl(methyl)amino]-3-methylphenoxy]-3-ethynylanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 156821217
N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine
CID 143054061
N-[4-[[(2E)-1-[(Z)-ethylideneamino]-2-propylidene-4-pyridinyl]oxy]-3-methylphenyl]-5-methoxy-6-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)quinazolin-4-amine
CID 171094443
cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429043
N,N-dimethyl-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl]oxypropanamide
CID 73070143
[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
CID 90891540

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine (CID 171094483) is N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine is C=CN(C)c1ccc(Oc2ccc(Nc3ncnc4cnc([N+]5=CCOCC5)c(OC)c34)cc2C)cc1C(C)CC.
What is the InChIKey of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is NRHAFHMUQMRVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N6O3/c1-7-21(3)25-18-24(10-11-27(25)37(5)8-2)41-28-12-9-23(17-22(28)4)36-31-29-26(34-20-35-31)19-33-32(30(29)39-6)38-13-15-40-16-14-38/h8-13,17-21H,2,7,14-16H2,1,3-6H3,(H,34,35,36)/q+1.
What are the key properties of N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine?
N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 553.69 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-butan-2-yl-4-[ethenyl(methyl)amino]phenoxy]-3-methylphenyl]-6-(3,6-dihydro-2H-1,4-oxazin-4-ium-4-yl)-5-methoxypyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171094483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).