N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C21H20ClN5O2S — CID 162691956

IUPACN-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c1
InChIInChI=1S/C21H20ClN5O2S/c1-3-19(28)24-14-4-5-17(29-2)16(10-14)25-21-23-11-15(22)20(26-21)27-8-6-18-13(12-27)7-9-30-18/h3-5,7,9-11H,1,6,8,12H2,2H3,(H,24,28)(H,23,25,26)
InChIKeyBVBWOZFDKLXOOY-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162691956) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID162691956
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC NameN-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c1
InChIInChI=1S/C21H20ClN5O2S/c1-3-19(28)24-14-4-5-17(29-2)16(10-14)25-21-23-11-15(22)20(26-21)27-8-6-18-13(12-27)7-9-30-18/h3-5,7,9-11H,1,6,8,12H2,2H3,(H,24,28)(H,23,25,26)
InChIKeyBVBWOZFDKLXOOY-UHFFFAOYSA-N
XLogP4.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 29
CID 5328642
N-[5-[[5-chloro-4-(thiophen-2-ylmethylamino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135359296
N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
CID 162691958
N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-methylbut-2-enamide
CID 162691971
N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 162691982
2-chloro-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 162691990
(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]but-2-enamide
CID 166626706
N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166628806
(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide
CID 166636592
5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 168277226
N-[4-methoxy-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 9514467
N-(2,4-dimethoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 16028307

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 162691956) is N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c1.
What is the InChIKey of N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BVBWOZFDKLXOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-3-19(28)24-14-4-5-17(29-2)16(10-14)25-21-23-11-15(22)20(26-21)27-8-6-18-13(12-27)7-9-30-18/h3-5,7,9-11H,1,6,8,12H2,2H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 441.94 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162691956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).