methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate

C24H29FN6O3S — CID 162677002

IUPACmethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1F
InChIInChI=1S/C24H29FN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29)
InChIKeyBJZCPRBXKOPJMP-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.49
Rot. Bonds8

About methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162677002) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162677002
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1F
InChIInChI=1S/C24H29FN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29)
InChIKeyBJZCPRBXKOPJMP-UHFFFAOYSA-N
XLogP4.49
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

CID 162670845
CID 162670845
CID 44581218
CID 44581218
CID 155549001
CID 155549001
CID 162643061
CID 162643061
CID 162644021
CID 162644021
CID 162644423
CID 162644423
CID 162663144
CID 162663144
CID 162663571
CID 162663571
CID 162664897
CID 162664897
CID 162665064
CID 162665064
CID 162665478
CID 162665478
CID 162665546
CID 162665546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162677002) is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1F.
What is the InChIKey of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is BJZCPRBXKOPJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29).
What are the key properties of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162677002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).