N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide

C36H44ClN5O4 — CID 123665343

IUPACN-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(C(=CC)c3cccc4c3CC(CC)CCC4)n2)c(OC)cc1OCCN1CCOCC1
InChIInChI=1S/C36H44ClN5O4/c1-5-24-10-8-11-25-12-9-13-27(28(25)20-24)26(6-2)35-29(37)23-38-36(41-35)40-30-21-31(39-34(43)7-3)33(22-32(30)44-4)46-19-16-42-14-17-45-18-15-42/h6-7,9,12-13,21-24H,3,5,8,10-11,14-20H2,1-2,4H3,(H,39,43)(H,38,40,41)
InChIKeyFFESVWUEKJSFCK-UHFFFAOYSA-N
MW646.23 g/mol
LogP7.07
Rot. Bonds12

About N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (PubChem CID 123665343) has the molecular formula C36H44ClN5O4 and a molecular weight of 646.23 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
PubChem CID123665343
Molecular FormulaC36H44ClN5O4
Molecular Weight646.23 g/mol
Exact Mass645.31
IUPAC NameN-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(C(=CC)c3cccc4c3CC(CC)CCC4)n2)c(OC)cc1OCCN1CCOCC1
InChIInChI=1S/C36H44ClN5O4/c1-5-24-10-8-11-25-12-9-13-27(28(25)20-24)26(6-2)35-29(37)23-38-36(41-35)40-30-21-31(39-34(43)7-3)33(22-32(30)44-4)46-19-16-42-14-17-45-18-15-42/h6-7,9,12-13,21-24H,3,5,8,10-11,14-20H2,1-2,4H3,(H,39,43)(H,38,40,41)
InChIKeyFFESVWUEKJSFCK-UHFFFAOYSA-N
XLogP7.07
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[5-[[5-cyano-4-[1-(4-ethyl-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-6-yl)prop-1-enyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 123245134
[3-[2-[2-methoxy-4-(2-morpholin-4-ylethoxy)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-6-yl]methanesulfonic acid
CID 138647757
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 175094382
N-[2-[[8-[[1-[2-[2,4-dichloro-3-[8-(cyclopentylmethylamino)-2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethyl]piperidin-4-yl]methylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142381493
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
N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 167455021
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-2-(1-methylazetidin-3-yl)oxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 160984487
N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide
CID 146246805
N-[3-[7-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478727
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide (CID 123665343) is N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(C(=CC)c3cccc4c3CC(CC)CCC4)n2)c(OC)cc1OCCN1CCOCC1.
What is the InChIKey of N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
The InChIKey is FFESVWUEKJSFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O4/c1-5-24-10-8-11-25-12-9-13-27(28(25)20-24)26(6-2)35-29(37)23-38-36(41-35)40-30-21-31(39-34(43)7-3)33(22-32(30)44-4)46-19-16-42-14-17-45-18-15-42/h6-7,9,12-13,21-24H,3,5,8,10-11,14-20H2,1-2,4H3,(H,39,43)(H,38,40,41).
What are the key properties of N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide has a molecular weight of 646.23 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-[1-(6-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)prop-1-enyl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 123665343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).