1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide

C16H18N6OS — CID 138030030

IUPAC1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCN2c2ncnc3sccc23)cn1
InChIInChI=1S/C16H18N6OS/c1-21-9-11(7-20-21)15(23)17-8-12-3-2-5-22(12)14-13-4-6-24-16(13)19-10-18-14/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,17,23)
InChIKeyIGAAZWNVLWKMGN-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.82
Rot. Bonds4

About 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide

1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 138030030) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID138030030
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2CCCN2c2ncnc3sccc23)cn1
InChIInChI=1S/C16H18N6OS/c1-21-9-11(7-20-21)15(23)17-8-12-3-2-5-22(12)14-13-4-6-24-16(13)19-10-18-14/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,17,23)
InChIKeyIGAAZWNVLWKMGN-UHFFFAOYSA-N
XLogP1.82
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide (CID 138030030) is 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCC2CCCN2c2ncnc3sccc23)cn1.
What is the InChIKey of 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is IGAAZWNVLWKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-21-9-11(7-20-21)15(23)17-8-12-3-2-5-22(12)14-13-4-6-24-16(13)19-10-18-14/h4,6-7,9-10,12H,2-3,5,8H2,1H3,(H,17,23).
What are the key properties of 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 342.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138030030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).