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

C28H33ClF2N8O2S — CID 170680694

IUPAC3-[[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
SMILESNC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN5CCC[C@@H]5C4)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C28H33ClF2N8O2S/c29-20-15-33-28(36-26(20)34-22-7-13-42-24(22)25(32)40)35-21-4-3-18(14-23(21)41-27(30)31)38-9-5-17(6-10-38)39-12-11-37-8-1-2-19(37)16-39/h3-4,7,13-15,17,19,27H,1-2,5-6,8-12,16H2,(H2,32,40)(H2,33,34,35,36)/t19-/m1/s1
InChIKeyLCTHVGNMXFULTF-LJQANCHMSA-N
MW619.14 g/mol
LogP5.13
Rot. Bonds9

About 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

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 (PubChem CID 170680694) has the molecular formula C28H33ClF2N8O2S and a molecular weight of 619.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID170680694
Molecular FormulaC28H33ClF2N8O2S
Molecular Weight619.14 g/mol
Exact Mass618.21
IUPAC Name3-[[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
SMILESNC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN5CCC[C@@H]5C4)CC3)cc2OC(F)F)ncc1Cl
InChIInChI=1S/C28H33ClF2N8O2S/c29-20-15-33-28(36-26(20)34-22-7-13-42-24(22)25(32)40)35-21-4-3-18(14-23(21)41-27(30)31)38-9-5-17(6-10-38)39-12-11-37-8-1-2-19(37)16-39/h3-4,7,13-15,17,19,27H,1-2,5-6,8-12,16H2,(H2,32,40)(H2,33,34,35,36)/t19-/m1/s1
InChIKeyLCTHVGNMXFULTF-LJQANCHMSA-N
XLogP5.13
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
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-[(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
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
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
trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 170680703
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146622832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN5CCC[C@@H]5C4)CC3)cc2OC(F)F)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is LCTHVGNMXFULTF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33ClF2N8O2S/c29-20-15-33-28(36-26(20)34-22-7-13-42-24(22)25(32)40)35-21-4-3-18(14-23(21)41-27(30)31)38-9-5-17(6-10-38)39-12-11-37-8-1-2-19(37)16-39/h3-4,7,13-15,17,19,27H,1-2,5-6,8-12,16H2,(H2,32,40)(H2,33,34,35,36)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.14 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170680694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).