2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile

C14H12ClFN10 — CID 86656018

IUPAC2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(CC#N)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H12ClFN10/c1-8(11-18-4-9(16)5-19-11)21-13-23-12(15)24-14(25-13)22-10-6-26(3-2-17)7-20-10/h4-8H,3H2,1H3,(H2,21,22,23,24,25)/t8-/m0/s1
InChIKeyWUHDFAXUINNVSA-QMMMGPOBSA-N
MW374.77 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile

2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile (PubChem CID 86656018) has the molecular formula C14H12ClFN10 and a molecular weight of 374.77 g/mol. Its IUPAC name is 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
PubChem CID86656018
Molecular FormulaC14H12ClFN10
Molecular Weight374.77 g/mol
Exact Mass374.09
IUPAC Name2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
SMILESC[C@H](Nc1nc(Cl)nc(Nc2cn(CC#N)cn2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H12ClFN10/c1-8(11-18-4-9(16)5-19-11)21-13-23-12(15)24-14(25-13)22-10-6-26(3-2-17)7-20-10/h4-8H,3H2,1H3,(H2,21,22,23,24,25)/t8-/m0/s1
InChIKeyWUHDFAXUINNVSA-QMMMGPOBSA-N
XLogP2.09
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-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
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
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67300476
7-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 45275680
6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 86656030
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 46175461
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 86644131
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70900693
5-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-methyl-7-N-(1-methylimidazol-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 67331638
2-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 46175459
2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 45275365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?
The IUPAC name of 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) is 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile is C[C@H](Nc1nc(Cl)nc(Nc2cn(CC#N)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?
The InChIKey is WUHDFAXUINNVSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12ClFN10/c1-8(11-18-4-9(16)5-19-11)21-13-23-12(15)24-14(25-13)22-10-6-26(3-2-17)7-20-10/h4-8H,3H2,1H3,(H2,21,22,23,24,25)/t8-/m0/s1.
What are the key properties of 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?
2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile has a molecular weight of 374.77 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile is sourced from PubChem (CID 86656018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).