6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine

C20H25ClFN9 — CID 87598659

IUPAC6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(Cl)nc(Nc2cc(CCC3CCCCC3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C20H25ClFN9/c1-12(17-23-10-14(22)11-24-17)25-19-27-18(21)28-20(29-19)26-16-9-15(30-31-16)8-7-13-5-3-2-4-6-13/h9-13H,2-8H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyKOLQNJUBIGFFNG-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.61
Rot. Bonds8

About 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine

6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 87598659) has the molecular formula C20H25ClFN9 and a molecular weight of 445.93 g/mol. Its IUPAC name is 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID87598659
Molecular FormulaC20H25ClFN9
Molecular Weight445.93 g/mol
Exact Mass445.19
IUPAC Name6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Nc1nc(Cl)nc(Nc2cc(CCC3CCCCC3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C20H25ClFN9/c1-12(17-23-10-14(22)11-24-17)25-19-27-18(21)28-20(29-19)26-16-9-15(30-31-16)8-7-13-5-3-2-4-6-13/h9-13H,2-8H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyKOLQNJUBIGFFNG-UHFFFAOYSA-N
XLogP4.61
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 87598659) is 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is CC(Nc1nc(Cl)nc(Nc2cc(CCC3CCCCC3)[nH]n2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KOLQNJUBIGFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN9/c1-12(17-23-10-14(22)11-24-17)25-19-27-18(21)28-20(29-19)26-16-9-15(30-31-16)8-7-13-5-3-2-4-6-13/h9-13H,2-8H2,1H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 445.93 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87598659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).