5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide

C22H22ClN5O2S — CID 167847919

IUPAC5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCc3sccc3C2)cc1)c1nc(N2CCOCC2)ncc1Cl
InChIInChI=1S/C22H22ClN5O2S/c23-18-13-24-22(27-8-10-30-11-9-27)26-20(18)21(29)25-16-1-3-17(4-2-16)28-7-5-19-15(14-28)6-12-31-19/h1-4,6,12-13H,5,7-11,14H2,(H,25,29)
InChIKeyFETFLOYGGATQPS-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.84
Rot. Bonds4

About 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide

5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 167847919) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID167847919
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCc3sccc3C2)cc1)c1nc(N2CCOCC2)ncc1Cl
InChIInChI=1S/C22H22ClN5O2S/c23-18-13-24-22(27-8-10-30-11-9-27)26-20(18)21(29)25-16-1-3-17(4-2-16)28-7-5-19-15(14-28)6-12-31-19/h1-4,6,12-13H,5,7-11,14H2,(H,25,29)
InChIKeyFETFLOYGGATQPS-UHFFFAOYSA-N
XLogP3.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55776108
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CID 56566728
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,4-difluorobenzamide
CID 51129821
5-chloro-2-morpholin-4-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidine-4-carboxamide
CID 47047110
5-chloro-2-morpholin-4-yl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrimidine-4-carboxamide
CID 47044630
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CID 60611860
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86875039
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47046697
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
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CID 51958351

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 167847919) is 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is O=C(Nc1ccc(N2CCc3sccc3C2)cc1)c1nc(N2CCOCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is FETFLOYGGATQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-18-13-24-22(27-8-10-30-11-9-27)26-20(18)21(29)25-16-1-3-17(4-2-16)28-7-5-19-15(14-28)6-12-31-19/h1-4,6,12-13H,5,7-11,14H2,(H,25,29).
What are the key properties of 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 167847919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).