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

C23H27F2N7O2S — CID 164568520

IUPAC3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O
InChIInChI=1S/C23H27F2N7O2S/c1-13-11-27-23(30-21(13)28-17-6-9-35-19(17)20(26)33)29-16-5-4-15(10-18(16)34-22(24)25)32-8-7-31(3)14(2)12-32/h4-6,9-11,14,22H,7-8,12H2,1-3H3,(H2,26,33)(H2,27,28,29,30)/t14-/m0/s1
InChIKeyWHCMAVCPCWOXIR-AWEZNQCLSA-N
MW503.58 g/mol
LogP4.17
Rot. Bonds8

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

3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 164568520) has the molecular formula C23H27F2N7O2S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID164568520
Molecular FormulaC23H27F2N7O2S
Molecular Weight503.58 g/mol
Exact Mass503.19
IUPAC Name3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O
InChIInChI=1S/C23H27F2N7O2S/c1-13-11-27-23(30-21(13)28-17-6-9-35-19(17)20(26)33)29-16-5-4-15(10-18(16)34-22(24)25)32-8-7-31(3)14(2)12-32/h4-6,9-11,14,22H,7-8,12H2,1-3H3,(H2,26,33)(H2,27,28,29,30)/t14-/m0/s1
InChIKeyWHCMAVCPCWOXIR-AWEZNQCLSA-N
XLogP4.17
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
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-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
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
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
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
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
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746121
7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568688
7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 164568520) is 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide is Cc1cnc(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2OC(F)F)nc1Nc1ccsc1C(N)=O.
What is the InChIKey of 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is WHCMAVCPCWOXIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F2N7O2S/c1-13-11-27-23(30-21(13)28-17-6-9-35-19(17)20(26)33)29-16-5-4-15(10-18(16)34-22(24)25)32-8-7-31(3)14(2)12-32/h4-6,9-11,14,22H,7-8,12H2,1-3H3,(H2,26,33)(H2,27,28,29,30)/t14-/m0/s1.
What are the key properties of 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide?
3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 164568520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).