6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine

C31H39N9O2 — CID 162428788

IUPAC6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4c3NC(N3CCN5CCOCC5C3)N=C4)cc2C)=CC1=C(C)CC
InChIInChI=1S/C31H39N9O2/c1-5-21(3)27-16-25(9-10-40(27)35-6-2)42-28-8-7-23(15-22(28)4)36-30-29-26(33-20-34-30)17-32-31(37-29)39-12-11-38-13-14-41-19-24(38)18-39/h6-10,15-17,20,24,31,37H,5,11-14,18-19H2,1-4H3,(H,33,34,36)/b27-21?,35-6-
InChIKeyNJBZPMKJBOQNGF-ORZLKFJESA-N
MW569.71 g/mol
LogP4.45
Rot. Bonds7

About 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine

6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428788) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine
PubChem CID162428788
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Name6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine
SMILESC/C=N\N1C=CC(Oc2ccc(Nc3ncnc4c3NC(N3CCN5CCOCC5C3)N=C4)cc2C)=CC1=C(C)CC
InChIInChI=1S/C31H39N9O2/c1-5-21(3)27-16-25(9-10-40(27)35-6-2)42-28-8-7-23(15-22(28)4)36-30-29-26(33-20-34-30)17-32-31(37-29)39-12-11-38-13-14-41-19-24(38)18-39/h6-10,15-17,20,24,31,37H,5,11-14,18-19H2,1-4H3,(H,33,34,36)/b27-21?,35-6-
InChIKeyNJBZPMKJBOQNGF-ORZLKFJESA-N
XLogP4.45
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

5-ethyl-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-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 171095252
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
acetylene;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-9-oxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine;propane
CID 171095362
N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-17-oxa-4,6,11-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8-pentaen-3-amine
CID 171095572
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;N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-methylphenyl]-5-methoxy-6-piperazin-1-ylquinazolin-4-amine
CID 171094735
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
7-[[(3R,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine;fluoromethane
CID 142852302
ethane;(E)-N-[8-ethoxy-4-(4-fluoro-3-methylanilino)-5H-cyclohepta[d]pyrimidin-7-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
CID 142820270
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 170702510
(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
CID 171095520
N-(3-methyl-4-quinolin-8-yloxyphenyl)-6-(4-morpholin-4-ylbutoxy)quinazolin-4-amine
CID 169222949

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine (CID 162428788) is 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine is C/C=N\N1C=CC(Oc2ccc(Nc3ncnc4c3NC(N3CCN5CCOCC5C3)N=C4)cc2C)=CC1=C(C)CC.
What is the InChIKey of 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is NJBZPMKJBOQNGF-ORZLKFJESA-N. The full InChI is InChI=1S/C31H39N9O2/c1-5-21(3)27-16-25(9-10-40(27)35-6-2)42-28-8-7-23(15-22(28)4)36-30-29-26(33-20-34-30)17-32-31(37-29)39-12-11-38-13-14-41-19-24(38)18-39/h6-10,15-17,20,24,31,37H,5,11-14,18-19H2,1-4H3,(H,33,34,36)/b27-21?,35-6-.
What are the key properties of 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine?
6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 569.71 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-3-methylphenyl]-5,6-dihydropyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).