5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

C28H30N6OS — CID 59468480

IUPAC5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C28H30N6OS/c1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34/h3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32)/t20-/m1/s1
InChIKeyBTQKEYMFPUSKFT-HXUWFJFHSA-N
MW498.66 g/mol
LogP5.19
Rot. Bonds7

About 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 59468480) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID59468480
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C28H30N6OS/c1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34/h3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32)/t20-/m1/s1
InChIKeyBTQKEYMFPUSKFT-HXUWFJFHSA-N
XLogP5.19
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (CID 59468480) is 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is BTQKEYMFPUSKFT-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34/h3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32)/t20-/m1/s1.
What are the key properties of 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 498.66 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).