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

C20H25ClFN9 — CID 90729267

IUPAC6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](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)/t12-/m0/s1
InChIKeyKOLQNJUBIGFFNG-LBPRGKRZSA-N
MW445.93 g/mol
LogP4.61
Rot. Bonds8

About 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 90729267) 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-[(1S)-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID90729267
Molecular FormulaC20H25ClFN9
Molecular Weight445.93 g/mol
Exact Mass445.19
IUPAC Name6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](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)/t12-/m0/s1
InChIKeyKOLQNJUBIGFFNG-LBPRGKRZSA-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

(S)-5-Chloro-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(1-(5-fluoropyridin-2-yl)ethyl)pyrimidine-2,4-diamine
CID 16097528
N~2~-[(Trans-4-Aminocyclohexyl)methyl]-N~4~-(3-Cyclopropyl-1h-Pyrazol-5-Yl)pyrimidine-2,4-Diamine
CID 91809513
N4-(5-Cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 16659681
5-Chloro-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 16659837
(S)-5-Fluoro-N4-(5-cyclopropyl-1H-pyrazol-3-yl)-N2-(1-(5-fluoropyridin-2-yl)ethyl)pyrimidine-2,4-diamine
CID 24949552
2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 122178555
N2-cyclohexyl-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 70689607
2-(5-amino-4-cyclohexyl-3-ethylpyrazol-1-yl)-5-fluoro-N-propan-2-ylpyrimidin-4-amine
CID 91800715
2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122178551
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 122178554
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822881
N,2-dimethyl-6-piperidin-3-yl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
CID 56718034

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 90729267) is 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-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-[(1S)-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is C[C@H](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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KOLQNJUBIGFFNG-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of 6-chloro-4-N-[5-(2-cyclohexylethyl)-1H-pyrazol-3-yl]-2-N-[(1S)-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-[(1S)-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-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90729267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).