N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

C29H27N5O3S — CID 158876248

IUPACN-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(C3=CCc4ccccc43)c3sccc3n2)c(OC)cc1N1CCOCC1
InChIInChI=1S/C29H27N5O3S/c1-3-26(35)30-22-16-23(25(36-2)17-24(22)34-11-13-37-14-12-34)32-29-31-21-10-15-38-28(21)27(33-29)20-9-8-18-6-4-5-7-19(18)20/h3-7,9-10,15-17H,1,8,11-14H2,2H3,(H,30,35)(H,31,32,33)
InChIKeyJCLUPZIBNWVJHY-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.39
Rot. Bonds7

About N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 158876248) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
PubChem CID158876248
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC NameN-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(C3=CCc4ccccc43)c3sccc3n2)c(OC)cc1N1CCOCC1
InChIInChI=1S/C29H27N5O3S/c1-3-26(35)30-22-16-23(25(36-2)17-24(22)34-11-13-37-14-12-34)32-29-31-21-10-15-38-28(21)27(33-29)20-9-8-18-6-4-5-7-19(18)20/h3-7,9-10,15-17H,1,8,11-14H2,2H3,(H,30,35)(H,31,32,33)
InChIKeyJCLUPZIBNWVJHY-UHFFFAOYSA-N
XLogP5.39
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[4-(1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide
CID 129189118
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)-5-morpholin-1-ium-4-ylpyrimidin-2-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 153343455
N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 162691933
N-[4-methoxy-5-[[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178090180
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
CID 174030470
CID 174030470
N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121268955
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155695774
N-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155136964
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
CID 118351834

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (CID 158876248) is N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(C3=CCc4ccccc43)c3sccc3n2)c(OC)cc1N1CCOCC1.
What is the InChIKey of N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is JCLUPZIBNWVJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-3-26(35)30-22-16-23(25(36-2)17-24(22)34-11-13-37-14-12-34)32-29-31-21-10-15-38-28(21)27(33-29)20-9-8-18-6-4-5-7-19(18)20/h3-7,9-10,15-17H,1,8,11-14H2,2H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?
N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 525.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3H-inden-1-yl)thieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 158876248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).