N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C22H23FN8OS — CID 25117158

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C22H23FN8OS/c23-22(14-3-4-14)10-31(11-22)18-9-17(27-20-24-12-25-30-20)28-21(29-18)33-16-7-5-15(6-8-16)26-19(32)13-1-2-13/h5-9,12-14H,1-4,10-11H2,(H,26,32)(H2,24,25,27,28,29,30)
InChIKeyLBRFMUMOPPDXSS-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.78
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25117158) has the molecular formula C22H23FN8OS and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25117158
Molecular FormulaC22H23FN8OS
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C22H23FN8OS/c23-22(14-3-4-14)10-31(11-22)18-9-17(27-20-24-12-25-30-20)28-21(29-18)33-16-7-5-15(6-8-16)26-19(32)13-1-2-13/h5-9,12-14H,1-4,10-11H2,(H,26,32)(H2,24,25,27,28,29,30)
InChIKeyLBRFMUMOPPDXSS-UHFFFAOYSA-N
XLogP3.78
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 25117156
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;methane;molecular hydrogen
CID 159108479
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10095309
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10480447
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
CID 58154321
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]ethanone;molecular hydrogen
CID 157163272
N-[4-[4-(3-cyclohexyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;methane;molecular hydrogen
CID 159668654
6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-3-ylsulfanylpyrimidin-4-amine;molecular hydrogen
CID 159414488
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25117158) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is O=C(Nc1ccc(Sc2nc(Nc3ncn[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is LBRFMUMOPPDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8OS/c23-22(14-3-4-14)10-31(11-22)18-9-17(27-20-24-12-25-30-20)28-21(29-18)33-16-7-5-15(6-8-16)26-19(32)13-1-2-13/h5-9,12-14H,1-4,10-11H2,(H,26,32)(H2,24,25,27,28,29,30).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25117158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).