N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane

C24H32FN7O — CID 159532157

IUPACN-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
SMILESCC1CC1.Cc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C20H24FN7O.C4H8/c1-12-19(28-18-5-4-13(8-17(18)21)24-10-23-9-22)25-11-26-20(12)29-16-6-14-2-3-15(7-16)27-14;1-4-2-3-4/h4-5,8-11,14-16,27H,2-3,6-7H2,1H3,(H2,22,23,24)(H,25,26,28);4H,2-3H2,1H3
InChIKeyMDDDYMAWSXCEOK-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.39
Rot. Bonds6

About N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane

N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane (PubChem CID 159532157) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
PubChem CID159532157
Molecular FormulaC24H32FN7O
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC NameN-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
SMILESCC1CC1.Cc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C20H24FN7O.C4H8/c1-12-19(28-18-5-4-13(8-17(18)21)24-10-23-9-22)25-11-26-20(12)29-16-6-14-2-3-15(7-16)27-14;1-4-2-3-4/h4-5,8-11,14-16,27H,2-3,6-7H2,1H3,(H2,22,23,24)(H,25,26,28);4H,2-3H2,1H3
InChIKeyMDDDYMAWSXCEOK-UHFFFAOYSA-N
XLogP4.39
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415033
N-(aminomethylidene)-N'-[4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methoxypyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide
CID 163773859
6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
CID 161116858
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58338105
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414978
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-[[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 88567441
N-[4-(2-ethoxyethoxy)-2-fluorophenyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine
CID 154229187
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
CID 159658434

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane?
The IUPAC name of N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane (CID 159532157) is N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane.
What is the SMILES notation for N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane?
The canonical SMILES for N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane is CC1CC1.Cc1c(Nc2ccc(/N=C/N=C/N)cc2F)ncnc1OC1CC2CCC(C1)N2.
What is the InChIKey of N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane?
The InChIKey is MDDDYMAWSXCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O.C4H8/c1-12-19(28-18-5-4-13(8-17(18)21)24-10-23-9-22)25-11-26-20(12)29-16-6-14-2-3-15(7-16)27-14;1-4-2-3-4/h4-5,8-11,14-16,27H,2-3,6-7H2,1H3,(H2,22,23,24)(H,25,26,28);4H,2-3H2,1H3.
What are the key properties of N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane?
N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane has a molecular weight of 453.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane is sourced from PubChem (CID 159532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).