4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine

C57H56F4N18O3 — CID 172963667

IUPAC4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCCO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1NCC(F)(F)c1cccc(C)n1.CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C22H21FN6O.C21H19FN6O.C14H16F2N6O/c1-2-30-27-12-19-21(24)25-14-26-22(19)28-18-6-7-20-16(11-18)8-9-29(20)13-15-4-3-5-17(23)10-15;1-29-26-11-18-20(23)24-13-25-21(18)27-17-5-6-19-15(10-17)7-8-28(19)12-14-3-2-4-16(22)9-14;1-9-4-3-5-11(22-9)14(15,16)7-18-13-10(6-21-23-2)12(17)19-8-20-13/h3-12,14H,2,13H2,1H3,(H3,24,25,26,28);2-11,13H,12H2,1H3,(H3,23,24,25,27);3-6,8H,7H2,1-2H3,(H3,17,18,19,20)/b27-12+;26-11+;21-6+
InChIKeySVILFZTWYREQFL-FXZOWMOTSA-N
MW1117.19 g/mol
LogP10.19
Rot. Bonds19

About 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine

4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine (PubChem CID 172963667) has the molecular formula C57H56F4N18O3 and a molecular weight of 1117.19 g/mol. Its IUPAC name is 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
PubChem CID172963667
Molecular FormulaC57H56F4N18O3
Molecular Weight1117.19 g/mol
Exact Mass1116.47
IUPAC Name4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
SMILESCCO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1NCC(F)(F)c1cccc(C)n1.CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C22H21FN6O.C21H19FN6O.C14H16F2N6O/c1-2-30-27-12-19-21(24)25-14-26-22(19)28-18-6-7-20-16(11-18)8-9-29(20)13-15-4-3-5-17(23)10-15;1-29-26-11-18-20(23)24-13-25-21(18)27-17-5-6-19-15(10-17)7-8-28(19)12-14-3-2-4-16(22)9-14;1-9-4-3-5-11(22-9)14(15,16)7-18-13-10(6-21-23-2)12(17)19-8-20-13/h3-12,14H,2,13H2,1H3,(H3,24,25,26,28);2-11,13H,12H2,1H3,(H3,23,24,25,27);3-6,8H,7H2,1-2H3,(H3,17,18,19,20)/b27-12+;26-11+;21-6+
InChIKeySVILFZTWYREQFL-FXZOWMOTSA-N
XLogP10.19
TPSA279.01 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.19
LogP ≤ 510.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-ylpropyl)-pyrimidine-2,4-diamine
CID 51031035
N2-(1-methyl-1H-indol-5-yl)-N4-(pyridin-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 10000911
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464
4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747242
4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171353469
6-N-(4-morpholin-4-ylphenyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079844
6-N-(1-benzylpiperidin-4-yl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117083878
[2-(2-Fluoro-phenyl)-4-pyrrolo[3,2-c]pyridin-1-yl-quinazolin-6-yl]-methyl-amine
CID 10044582
2-(3-fluorophenyl)-N-(2-methoxyethyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
CID 10093148
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
CID 10251159
2-(3-fluorophenyl)-N-methyl-4-pyrrolo[3,2-c]pyridin-1-ylquinazolin-6-amine
CID 10361738
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[1-[[2-(pyrimidin-2-ylamino)pyridin-4-yl]methyl]indol-4-yl]urea
CID 11620604

Frequently Asked Questions

What is the IUPAC name of 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine (CID 172963667) is 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine is CCO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1NCC(F)(F)c1cccc(C)n1.CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
The InChIKey is SVILFZTWYREQFL-FXZOWMOTSA-N. The full InChI is InChI=1S/C22H21FN6O.C21H19FN6O.C14H16F2N6O/c1-2-30-27-12-19-21(24)25-14-26-22(19)28-18-6-7-20-16(11-18)8-9-29(20)13-15-4-3-5-17(23)10-15;1-29-26-11-18-20(23)24-13-25-21(18)27-17-5-6-19-15(10-17)7-8-28(19)12-14-3-2-4-16(22)9-14;1-9-4-3-5-11(22-9)14(15,16)7-18-13-10(6-21-23-2)12(17)19-8-20-13/h3-12,14H,2,13H2,1H3,(H3,24,25,26,28);2-11,13H,12H2,1H3,(H3,23,24,25,27);3-6,8H,7H2,1-2H3,(H3,17,18,19,20)/b27-12+;26-11+;21-6+.
What are the key properties of 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine?
4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine has a molecular weight of 1117.19 g/mol, XLogP of 10.19, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 172963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).