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

C16H20ClN5OS — CID 91911057

IUPAC5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClN5OS/c1-21(2)8-11-9-22(16-18-6-3-7-19-16)10-12(11)20-15(23)13-4-5-14(17)24-13/h3-7,11-12H,8-10H2,1-2H3,(H,20,23)/t11-,12-/m1/s1
InChIKeyROASMEGZQWULKG-VXGBXAGGSA-N
MW365.89 g/mol
LogP1.99
Rot. Bonds5

About 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 91911057) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID91911057
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClN5OS/c1-21(2)8-11-9-22(16-18-6-3-7-19-16)10-12(11)20-15(23)13-4-5-14(17)24-13/h3-7,11-12H,8-10H2,1-2H3,(H,20,23)/t11-,12-/m1/s1
InChIKeyROASMEGZQWULKG-VXGBXAGGSA-N
XLogP1.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide (CID 91911057) is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is ROASMEGZQWULKG-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-21(2)8-11-9-22(16-18-6-3-7-19-16)10-12(11)20-15(23)13-4-5-14(17)24-13/h3-7,11-12H,8-10H2,1-2H3,(H,20,23)/t11-,12-/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 365.89 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91911057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).