6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane

C32H38ClN7O — CID 162429097

IUPAC6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane
SMILESCC.CCC(C)/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N5CC6CCC5C6)nc34)cc2Cl)ccc1C
InChIInChI=1S/C30H32ClN7O.C2H6/c1-4-18(2)14-32-25-13-23(9-5-19(25)3)39-27-10-7-21(12-24(27)31)36-29-28-26(34-17-35-29)15-33-30(37-28)38-16-20-6-8-22(38)11-20;1-2/h5,7,9-10,12-15,17-18,20,22H,4,6,8,11,16H2,1-3H3,(H,34,35,36);1-2H3/b32-14+;
InChIKeyRSRFOEURLQSINA-CCUPDRETSA-N
MW572.16 g/mol
LogP8.68
Rot. Bonds8

About 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane

6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane (PubChem CID 162429097) has the molecular formula C32H38ClN7O and a molecular weight of 572.16 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane
PubChem CID162429097
Molecular FormulaC32H38ClN7O
Molecular Weight572.16 g/mol
Exact Mass571.28
IUPAC Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane
SMILESCC.CCC(C)/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N5CC6CCC5C6)nc34)cc2Cl)ccc1C
InChIInChI=1S/C30H32ClN7O.C2H6/c1-4-18(2)14-32-25-13-23(9-5-19(25)3)39-27-10-7-21(12-24(27)31)36-29-28-26(34-17-35-29)15-33-30(37-28)38-16-20-6-8-22(38)11-20;1-2/h5,7,9-10,12-15,17-18,20,22H,4,6,8,11,16H2,1-3H3,(H,34,35,36);1-2H3/b32-14+;
InChIKeyRSRFOEURLQSINA-CCUPDRETSA-N
XLogP8.68
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.16
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane with MolForge

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Related Compounds

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
4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162428884
(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol
CID 167318825
2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
CID 167318631
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 166927934
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318601
N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170967293
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
CID 157051184
6-(2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 162429093
(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-4,4-difluoropyrrolidin-3-ol
CID 167318806

Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane?
The IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane (CID 162429097) is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane?
The canonical SMILES for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane is CC.CCC(C)/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N5CC6CCC5C6)nc34)cc2Cl)ccc1C.
What is the InChIKey of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane?
The InChIKey is RSRFOEURLQSINA-CCUPDRETSA-N. The full InChI is InChI=1S/C30H32ClN7O.C2H6/c1-4-18(2)14-32-25-13-23(9-5-19(25)3)39-27-10-7-21(12-24(27)31)36-29-28-26(34-17-35-29)15-33-30(37-28)38-16-20-6-8-22(38)11-20;1-2/h5,7,9-10,12-15,17-18,20,22H,4,6,8,11,16H2,1-3H3,(H,34,35,36);1-2H3/b32-14+;.
What are the key properties of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane?
6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane has a molecular weight of 572.16 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 162429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).