2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C14H10ClFN8S — CID 86644131

IUPAC2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H](Nc1nc(Cl)cc(Nc2ncc(C#N)s2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H10ClFN8S/c1-7(12-18-4-8(16)5-19-12)21-13-22-10(15)2-11(23-13)24-14-20-6-9(3-17)25-14/h2,4-7H,1H3,(H2,20,21,22,23,24)/t7-/m0/s1
InChIKeyCTQDTHXVKNVVSN-ZETCQYMHSA-N
MW376.81 g/mol
LogP3.30
Rot. Bonds5

About 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 86644131) has the molecular formula C14H10ClFN8S and a molecular weight of 376.81 g/mol. Its IUPAC name is 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID86644131
Molecular FormulaC14H10ClFN8S
Molecular Weight376.81 g/mol
Exact Mass376.04
IUPAC Name2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H](Nc1nc(Cl)cc(Nc2ncc(C#N)s2)n1)c1ncc(F)cn1
InChIInChI=1S/C14H10ClFN8S/c1-7(12-18-4-8(16)5-19-12)21-13-22-10(15)2-11(23-13)24-14-20-6-9(3-17)25-14/h2,4-7H,1H3,(H2,20,21,22,23,24)/t7-/m0/s1
InChIKeyCTQDTHXVKNVVSN-ZETCQYMHSA-N
XLogP3.30
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methoxy-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
CID 25102938
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
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]-1,3-thiazole-5-carbonitrile
CID 142892805
tert-butyl 4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylbutanoate
CID 58263737
5-fluoro-2-[1-(5-fluoropyrimidin-2-yl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 67426021
4-[4-chloro-6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylpiperidine-1-carboxylic acid
CID 87256387
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 75048165
CID 20770457
CID 20770457
5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(5-methyl-1,3-thiazol-2-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 25052652
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 86644131) is 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C[C@H](Nc1nc(Cl)cc(Nc2ncc(C#N)s2)n1)c1ncc(F)cn1.
What is the InChIKey of 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is CTQDTHXVKNVVSN-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H10ClFN8S/c1-7(12-18-4-8(16)5-19-12)21-13-22-10(15)2-11(23-13)24-14-20-6-9(3-17)25-14/h2,4-7H,1H3,(H2,20,21,22,23,24)/t7-/m0/s1.
What are the key properties of 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 376.81 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 86644131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).