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

C16H21N5OS — CID 91922862

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccsc1
InChIInChI=1S/C16H21N5OS/c1-20(2)7-13-8-21(15-3-5-17-11-18-15)9-14(13)19-16(22)12-4-6-23-10-12/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyBIFIEEIZZMXQNJ-ZIAGYGMSSA-N
MW331.44 g/mol
LogP1.33
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide (PubChem CID 91922862) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide
PubChem CID91922862
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccsc1
InChIInChI=1S/C16H21N5OS/c1-20(2)7-13-8-21(15-3-5-17-11-18-15)9-14(13)19-16(22)12-4-6-23-10-12/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyBIFIEEIZZMXQNJ-ZIAGYGMSSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.33
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-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide (CID 91922862) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccsc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide?
The InChIKey is BIFIEEIZZMXQNJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-20(2)7-13-8-21(15-3-5-17-11-18-15)9-14(13)19-16(22)12-4-6-23-10-12/h3-6,10-11,13-14H,7-9H2,1-2H3,(H,19,22)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.33, 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-4-ylpyrrolidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 91922862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).