2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide

C22H22ClN5O3S — CID 58441551

IUPAC2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESC=CC(=O)Nc1ccc(CCNC(=O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-2-18(29)25-15-5-3-14(4-6-15)7-8-24-21(30)17-13-16-19(32-17)20(27-22(23)26-16)28-9-11-31-12-10-28/h2-6,13H,1,7-12H2,(H,24,30)(H,25,29)
InChIKeyBCXIDVLTCGSAPF-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.28
Rot. Bonds7

About 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide

2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 58441551) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID58441551
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESC=CC(=O)Nc1ccc(CCNC(=O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-2-18(29)25-15-5-3-14(4-6-15)7-8-24-21(30)17-13-16-19(32-17)20(27-22(23)26-16)28-9-11-31-12-10-28/h2-6,13H,1,7-12H2,(H,24,30)(H,25,29)
InChIKeyBCXIDVLTCGSAPF-UHFFFAOYSA-N
XLogP3.28
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 58441551) is 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide is C=CC(=O)Nc1ccc(CCNC(=O)c2cc3nc(Cl)nc(N4CCOCC4)c3s2)cc1.
What is the InChIKey of 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is BCXIDVLTCGSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-2-18(29)25-15-5-3-14(4-6-15)7-8-24-21(30)17-13-16-19(32-17)20(27-22(23)26-16)28-9-11-31-12-10-28/h2-6,13H,1,7-12H2,(H,24,30)(H,25,29).
What are the key properties of 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide?
2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-morpholin-4-yl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58441551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).