3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide

C22H24F2N6O3S — CID 164568370

IUPAC3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCC(O)CC3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O
InChIInChI=1S/C22H24F2N6O3S/c1-12-11-26-22(29-20(12)27-16-6-9-34-18(16)19(25)32)28-15-3-2-13(10-17(15)33-21(23)24)30-7-4-14(31)5-8-30/h2-3,6,9-11,14,21,31H,4-5,7-8H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyLNYIHBFBPDJPOT-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.00
Rot. Bonds8

About 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 164568370) has the molecular formula C22H24F2N6O3S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID164568370
Molecular FormulaC22H24F2N6O3S
Molecular Weight490.54 g/mol
Exact Mass490.16
IUPAC Name3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCC(O)CC3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O
InChIInChI=1S/C22H24F2N6O3S/c1-12-11-26-22(29-20(12)27-16-6-9-34-18(16)19(25)32)28-15-3-2-13(10-17(15)33-21(23)24)30-7-4-14(31)5-8-30/h2-3,6,9-11,14,21,31H,4-5,7-8H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyLNYIHBFBPDJPOT-UHFFFAOYSA-N
XLogP4.00
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568406
3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568520
3-[[2-[4-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680694
3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680751
cis-(1S,2R)-2-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 164568514
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 170680703
7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568688
2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 167166281
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 164568370) is 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide is Cc1cnc(Nc2ccc(N3CCC(O)CC3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O.
What is the InChIKey of 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is LNYIHBFBPDJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3S/c1-12-11-26-22(29-20(12)27-16-6-9-34-18(16)19(25)32)28-15-3-2-13(10-17(15)33-21(23)24)30-7-4-14(31)5-8-30/h2-3,6,9-11,14,21,31H,4-5,7-8H2,1H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 164568370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).