4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide

C28H37N5OS — CID 42799932

IUPAC4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCc1sc2nc(C3CC3)nc(N3CCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)c2c1C
InChIInChI=1S/C28H37N5OS/c1-16(2)21-8-7-9-22(17(3)4)24(21)29-28(34)33-14-12-32(13-15-33)26-23-18(5)19(6)35-27(23)31-25(30-26)20-10-11-20/h7-9,16-17,20H,10-15H2,1-6H3,(H,29,34)
InChIKeyATLADCAUCDGVTQ-UHFFFAOYSA-N
MW491.71 g/mol
LogP6.79
Rot. Bonds5

About 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide

4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide (PubChem CID 42799932) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
PubChem CID42799932
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC Name4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCc1sc2nc(C3CC3)nc(N3CCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)c2c1C
InChIInChI=1S/C28H37N5OS/c1-16(2)21-8-7-9-22(17(3)4)24(21)29-28(34)33-14-12-32(13-15-33)26-23-18(5)19(6)35-27(23)31-25(30-26)20-10-11-20/h7-9,16-17,20H,10-15H2,1-6H3,(H,29,34)
InChIKeyATLADCAUCDGVTQ-UHFFFAOYSA-N
XLogP6.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42799934
N-[2,6-di(propan-2-yl)phenyl]-4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799872
2-cyclopropyl-4-(4-ethylsulfonylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1466637
N-[2,6-di(propan-2-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 108988458
N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800245
N-[2,6-di(propan-2-yl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103376
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661914
4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799949

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide (CID 42799932) is 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide is Cc1sc2nc(C3CC3)nc(N3CCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)c2c1C.
What is the InChIKey of 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is ATLADCAUCDGVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-16(2)21-8-7-9-22(17(3)4)24(21)29-28(34)33-14-12-32(13-15-33)26-23-18(5)19(6)35-27(23)31-25(30-26)20-10-11-20/h7-9,16-17,20H,10-15H2,1-6H3,(H,29,34).
What are the key properties of 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide?
4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 491.71 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42799932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).