N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide

C17H23N5OS — CID 91911030

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C17H23N5OS/c1-12-5-8-24-15(12)16(23)20-14-11-22(10-13(14)9-21(2)3)17-18-6-4-7-19-17/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14-/m1/s1
InChIKeyRQLGVDSWNQGFQA-ZIAGYGMSSA-N
MW345.47 g/mol
LogP1.64
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide (PubChem CID 91911030) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
PubChem CID91911030
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C17H23N5OS/c1-12-5-8-24-15(12)16(23)20-14-11-22(10-13(14)9-21(2)3)17-18-6-4-7-19-17/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14-/m1/s1
InChIKeyRQLGVDSWNQGFQA-ZIAGYGMSSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide (CID 91911030) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is RQLGVDSWNQGFQA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-5-8-24-15(12)16(23)20-14-11-22(10-13(14)9-21(2)3)17-18-6-4-7-19-17/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 91911030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).