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

C20H18ClF2N9 — CID 87598440

IUPAC6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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(CCc3cccc(F)c3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C20H18ClF2N9/c1-11(17-24-9-14(23)10-25-17)26-19-28-18(21)29-20(30-19)27-16-8-15(31-32-16)6-5-12-3-2-4-13(22)7-12/h2-4,7-11H,5-6H2,1H3,(H3,26,27,28,29,30,31,32)/t11-/m0/s1
InChIKeyGSFFULFOCJITTK-NSHDSACASA-N
MW457.88 g/mol
LogP4.02
Rot. Bonds8

About 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 87598440) has the molecular formula C20H18ClF2N9 and a molecular weight of 457.88 g/mol. Its IUPAC name is 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID87598440
Molecular FormulaC20H18ClF2N9
Molecular Weight457.88 g/mol
Exact Mass457.13
IUPAC Name6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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(CCc3cccc(F)c3)[nH]n2)n1)c1ncc(F)cn1
InChIInChI=1S/C20H18ClF2N9/c1-11(17-24-9-14(23)10-25-17)26-19-28-18(21)29-20(30-19)27-16-8-15(31-32-16)6-5-12-3-2-4-13(22)7-12/h2-4,7-11H,5-6H2,1H3,(H3,26,27,28,29,30,31,32)/t11-/m0/s1
InChIKeyGSFFULFOCJITTK-NSHDSACASA-N
XLogP4.02
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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

2-[4-[[4-chloro-6-[1-(5-fluoropyrimidin-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
CID 87669159
2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
CID 86656018
4,6-dichloro-N-(5-ethyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
CID 169091811
6-(2-ethylmorpholin-4-yl)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 143753736
5-fluoro-2-[1-(5-fluoropyrimidin-2-yl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 67426021
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-4-N-[1-(2-phenylethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine
CID 67300214
N-[2-(3-fluorophenyl)ethyl]-1-(5-fluoro-2-pyridinyl)ethanamine
CID 83117836
4-chloro-N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 62857670
2-N-[(3-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 170000713
5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
CID 66624736
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 71030528
1-(4-fluorophenyl)-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43401433

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 87598440) is 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-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(CCc3cccc(F)c3)[nH]n2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GSFFULFOCJITTK-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClF2N9/c1-11(17-24-9-14(23)10-25-17)26-19-28-18(21)29-20(30-19)27-16-8-15(31-32-16)6-5-12-3-2-4-13(22)7-12/h2-4,7-11H,5-6H2,1H3,(H3,26,27,28,29,30,31,32)/t11-/m0/s1.
What are the key properties of 6-chloro-4-N-[5-[2-(3-fluorophenyl)ethyl]-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-(3-fluorophenyl)ethyl]-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 457.88 g/mol, XLogP of 4.02, 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-(3-fluorophenyl)ethyl]-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 87598440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).