4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine

C68H65ClF2N20O5 — CID 172923589

IUPAC4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1.Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCCOc1ccccc1
InChIInChI=1S/C27H24FN7O2.C23H24FN7O.C18H17ClN6O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23;1-15(2)13-32-29-11-20-22(25)26-14-27-23(20)30-19-6-7-21-17(9-19)10-28-31(21)12-16-4-3-5-18(24)8-16;1-26-24-9-14-17(20)22-11-23-18(14)25-12-5-6-16(15(19)8-12)27-10-13-4-2-3-7-21-13/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34);3-11,14-15H,12-13H2,1-2H3,(H3,25,26,27,30);2-9,11H,10H2,1H3,(H3,20,22,23,25)/b33-16+;29-11+;24-9+
InChIKeyNDNIKLOLZCCUQI-FAXZOEKCSA-N
MW1315.85 g/mol
LogP12.53
Rot. Bonds25

About 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine

4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine (PubChem CID 172923589) has the molecular formula C68H65ClF2N20O5 and a molecular weight of 1315.85 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine
PubChem CID172923589
Molecular FormulaC68H65ClF2N20O5
Molecular Weight1315.85 g/mol
Exact Mass1314.51
IUPAC Name4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1.Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCCOc1ccccc1
InChIInChI=1S/C27H24FN7O2.C23H24FN7O.C18H17ClN6O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23;1-15(2)13-32-29-11-20-22(25)26-14-27-23(20)30-19-6-7-21-17(9-19)10-28-31(21)12-16-4-3-5-18(24)8-16;1-26-24-9-14-17(20)22-11-23-18(14)25-12-5-6-16(15(19)8-12)27-10-13-4-2-3-7-21-13/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34);3-11,14-15H,12-13H2,1-2H3,(H3,25,26,27,30);2-9,11H,10H2,1H3,(H3,20,22,23,25)/b33-16+;29-11+;24-9+
InChIKeyNDNIKLOLZCCUQI-FAXZOEKCSA-N
XLogP12.53
TPSA323.25 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.85
LogP ≤ 512.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

5-[(E)-ethoxyiminomethyl]-4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 172918873
2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
CID 172919580
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407059
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one
CID 161372132
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-(2-morpholin-4-ylethoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407115
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine (CID 172923589) is 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine is CC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1.Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCCOc1ccccc1.
What is the InChIKey of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine?
The InChIKey is NDNIKLOLZCCUQI-FAXZOEKCSA-N. The full InChI is InChI=1S/C27H24FN7O2.C23H24FN7O.C18H17ClN6O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23;1-15(2)13-32-29-11-20-22(25)26-14-27-23(20)30-19-6-7-21-17(9-19)10-28-31(21)12-16-4-3-5-18(24)8-16;1-26-24-9-14-17(20)22-11-23-18(14)25-12-5-6-16(15(19)8-12)27-10-13-4-2-3-7-21-13/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34);3-11,14-15H,12-13H2,1-2H3,(H3,25,26,27,30);2-9,11H,10H2,1H3,(H3,20,22,23,25)/b33-16+;29-11+;24-9+.
What are the key properties of 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine?
4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine has a molecular weight of 1315.85 g/mol, XLogP of 12.53, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 172923589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).