1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine

C23H34F3N9 — CID 154687310

IUPAC1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cc(Nc2ccnc(NC3CCC(N/C(=N/CC(F)(F)F)NC4CCCCC4)CC3)n2)n[nH]1
InChIInChI=1S/C23H34F3N9/c1-15-13-20(35-34-15)32-19-11-12-27-21(33-19)30-17-7-9-18(10-8-17)31-22(28-14-23(24,25)26)29-16-5-3-2-4-6-16/h11-13,16-18H,2-10,14H2,1H3,(H2,28,29,31)(H3,27,30,32,33,34,35)
InChIKeyPCMMHZFCMGGSDV-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.41
Rot. Bonds7

About 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine

1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 154687310) has the molecular formula C23H34F3N9 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID154687310
Molecular FormulaC23H34F3N9
Molecular Weight493.58 g/mol
Exact Mass493.29
IUPAC Name1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1cc(Nc2ccnc(NC3CCC(N/C(=N/CC(F)(F)F)NC4CCCCC4)CC3)n2)n[nH]1
InChIInChI=1S/C23H34F3N9/c1-15-13-20(35-34-15)32-19-11-12-27-21(33-19)30-17-7-9-18(10-8-17)31-22(28-14-23(24,25)26)29-16-5-3-2-4-6-16/h11-13,16-18H,2-10,14H2,1H3,(H2,28,29,31)(H3,27,30,32,33,34,35)
InChIKeyPCMMHZFCMGGSDV-UHFFFAOYSA-N
XLogP4.41
TPSA114.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine with MolForge

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Related Compounds

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CID 50993642

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 154687310) is 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1cc(Nc2ccnc(NC3CCC(N/C(=N/CC(F)(F)F)NC4CCCCC4)CC3)n2)n[nH]1.
What is the InChIKey of 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is PCMMHZFCMGGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N9/c1-15-13-20(35-34-15)32-19-11-12-27-21(33-19)30-17-7-9-18(10-8-17)31-22(28-14-23(24,25)26)29-16-5-3-2-4-6-16/h11-13,16-18H,2-10,14H2,1H3,(H2,28,29,31)(H3,27,30,32,33,34,35).
What are the key properties of 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 493.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 154687310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).