ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine

C43H63FN8O — CID 167480001

IUPACethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
SMILESCC.CC.CC.Fc1ccccc1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CN(CC3CCNC3)C2)CC1
InChIInChI=1S/C31H40N8O.C6H5F.3C2H6/c32-29(24-6-8-27(9-7-24)40-26-4-2-1-3-5-26)28-30(33)35-21-36-31(28)37-25-11-14-38(15-12-25)18-23-19-39(20-23)17-22-10-13-34-16-22;7-6-4-2-1-3-5-6;3*1-2/h1-9,21-23,25,32,34H,10-20H2,(H3,33,35,36,37);1-5H;3*1-2H3/b32-29+;;;;
InChIKeyXDGBHKFTUAQWJA-YXSJZTAYSA-N
MW727.03 g/mol
LogP8.59
Rot. Bonds10

About ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine

ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine (PubChem CID 167480001) has the molecular formula C43H63FN8O and a molecular weight of 727.03 g/mol. Its IUPAC name is ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Nameethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
PubChem CID167480001
Molecular FormulaC43H63FN8O
Molecular Weight727.03 g/mol
Exact Mass726.51
IUPAC Nameethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
SMILESCC.CC.CC.Fc1ccccc1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CN(CC3CCNC3)C2)CC1
InChIInChI=1S/C31H40N8O.C6H5F.3C2H6/c32-29(24-6-8-27(9-7-24)40-26-4-2-1-3-5-26)28-30(33)35-21-36-31(28)37-25-11-14-38(15-12-25)18-23-19-39(20-23)17-22-10-13-34-16-22;7-6-4-2-1-3-5-6;3*1-2/h1-9,21-23,25,32,34H,10-20H2,(H3,33,35,36,37);1-5H;3*1-2H3/b32-29+;;;;
InChIKeyXDGBHKFTUAQWJA-YXSJZTAYSA-N
XLogP8.59
TPSA115.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.03
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-N-[1-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane;1,2-xylene
CID 167480038
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694

Frequently Asked Questions

What is the IUPAC name of ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine?
The IUPAC name of ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine (CID 167480001) is ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine?
The canonical SMILES for ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine is CC.CC.CC.Fc1ccccc1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CN(CC3CCNC3)C2)CC1.
What is the InChIKey of ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine?
The InChIKey is XDGBHKFTUAQWJA-YXSJZTAYSA-N. The full InChI is InChI=1S/C31H40N8O.C6H5F.3C2H6/c32-29(24-6-8-27(9-7-24)40-26-4-2-1-3-5-26)28-30(33)35-21-36-31(28)37-25-11-14-38(15-12-25)18-23-19-39(20-23)17-22-10-13-34-16-22;7-6-4-2-1-3-5-6;3*1-2/h1-9,21-23,25,32,34H,10-20H2,(H3,33,35,36,37);1-5H;3*1-2H3/b32-29+;;;;.
What are the key properties of ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine?
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine has a molecular weight of 727.03 g/mol, XLogP of 8.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 167480001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).