2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile

C18H19F2N7OS — CID 132772074

IUPAC2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1
InChIInChI=1S/C18H19F2N7OS/c19-18(20)10-27(11-18)15(28)14-9-29-17(24-14)25-16-22-5-3-13(23-16)12-2-1-6-26(8-12)7-4-21/h3,5,9,12H,1-2,6-8,10-11H2,(H,22,23,24,25)
InChIKeyHGQXQTHOFNDTRV-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.47
Rot. Bonds5

About 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile

2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile (PubChem CID 132772074) has the molecular formula C18H19F2N7OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
PubChem CID132772074
Molecular FormulaC18H19F2N7OS
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCCC(c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1
InChIInChI=1S/C18H19F2N7OS/c19-18(20)10-27(11-18)15(28)14-9-29-17(24-14)25-16-22-5-3-13(23-16)12-2-1-6-26(8-12)7-4-21/h3,5,9,12H,1-2,6-8,10-11H2,(H,22,23,24,25)
InChIKeyHGQXQTHOFNDTRV-UHFFFAOYSA-N
XLogP2.47
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(4-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl}-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 49670102
(2-(Pyrimidin-2-ylamino)thiazol-4-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 49670091
[4-(2-Fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90505932
[4-(4-Fluorophenyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90505933
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)-2-phenylthiazole-4-carboxamide
CID 91814101
3-Pyrimidin-4-yl-1-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 126776405
2-[(3R)-3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
CID 129595946
2-[(3S)-3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile
CID 129595948
2-[(3R)-3-[4-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]acetonitrile
CID 129596130
2-[(3S)-3-[4-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]acetonitrile
CID 129596131
2-[(3R)-3-[6-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-1-yl]acetonitrile
CID 129596618
2-[(3S)-3-[6-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperidin-1-yl]acetonitrile
CID 129596619

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile (CID 132772074) is 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile is N#CCN1CCCC(c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1.
What is the InChIKey of 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile?
The InChIKey is HGQXQTHOFNDTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7OS/c19-18(20)10-27(11-18)15(28)14-9-29-17(24-14)25-16-22-5-3-13(23-16)12-2-1-6-26(8-12)7-4-21/h3,5,9,12H,1-2,6-8,10-11H2,(H,22,23,24,25).
What are the key properties of 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile?
2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile has a molecular weight of 419.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[4-(3,3-difluoroazetidine-1-carbonyl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 132772074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).