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

C20H25ClFN9 — CID 87598660

IUPAC6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESFc1cnc(CCNc2nc(Cl)nc(Nc3cc(CCC4CCCCC4)[nH]n3)n2)nc1
InChIInChI=1S/C20H25ClFN9/c21-18-27-19(23-9-8-16-24-11-14(22)12-25-16)29-20(28-18)26-17-10-15(30-31-17)7-6-13-4-2-1-3-5-13/h10-13H,1-9H2,(H3,23,26,27,28,29,30,31)
InChIKeyROYKYOHJUGZNIH-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.09
Rot. Bonds9

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

6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 87598660) has the molecular formula C20H25ClFN9 and a molecular weight of 445.93 g/mol. Its IUPAC name is 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID87598660
Molecular FormulaC20H25ClFN9
Molecular Weight445.93 g/mol
Exact Mass445.19
IUPAC Name6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESFc1cnc(CCNc2nc(Cl)nc(Nc3cc(CCC4CCCCC4)[nH]n3)n2)nc1
InChIInChI=1S/C20H25ClFN9/c21-18-27-19(23-9-8-16-24-11-14(22)12-25-16)29-20(28-18)26-17-10-15(30-31-17)7-6-13-4-2-1-3-5-13/h10-13H,1-9H2,(H3,23,26,27,28,29,30,31)
InChIKeyROYKYOHJUGZNIH-UHFFFAOYSA-N
XLogP4.09
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(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-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 87598660) is 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is Fc1cnc(CCNc2nc(Cl)nc(Nc3cc(CCC4CCCCC4)[nH]n3)n2)nc1.
What is the InChIKey of 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ROYKYOHJUGZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN9/c21-18-27-19(23-9-8-16-24-11-14(22)12-25-16)29-20(28-18)26-17-10-15(30-31-17)7-6-13-4-2-1-3-5-13/h10-13H,1-9H2,(H3,23,26,27,28,29,30,31).
What are the key properties of 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 445.93 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-4-N-[2-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).