N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C49H54ClN9O5 — CID 159652493

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2Cl)c1
InChIInChI=1S/C25H29N5O2.C24H25ClN4O3/c1-6-23(31)27-19-8-7-9-20(14-19)28-24-17(4)15-26-25(30-24)29-21-11-10-18(12-16(2)3)13-22(21)32-5;1-5-22(30)27-17-7-6-8-18(13-17)32-23-19(25)14-26-24(29-23)28-20-10-9-16(11-15(2)3)12-21(20)31-4/h6-11,13-16H,1,12H2,2-5H3,(H,27,31)(H2,26,28,29,30);5-10,12-15H,1,11H2,2-4H3,(H,27,30)(H,26,28,29)
InChIKeyMRTDARGORBBYPY-UHFFFAOYSA-N
MW884.48 g/mol
LogP11.60
Rot. Bonds18

About N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159652493) has the molecular formula C49H54ClN9O5 and a molecular weight of 884.48 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159652493
Molecular FormulaC49H54ClN9O5
Molecular Weight884.48 g/mol
Exact Mass883.39
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2Cl)c1
InChIInChI=1S/C25H29N5O2.C24H25ClN4O3/c1-6-23(31)27-19-8-7-9-20(14-19)28-24-17(4)15-26-25(30-24)29-21-11-10-18(12-16(2)3)13-22(21)32-5;1-5-22(30)27-17-7-6-8-18(13-17)32-23-19(25)14-26-24(29-23)28-20-10-9-16(11-15(2)3)12-21(20)31-4/h6-11,13-16H,1,12H2,2-5H3,(H,27,31)(H2,26,28,29,30);5-10,12-15H,1,11H2,2-4H3,(H,27,30)(H,26,28,29)
InChIKeyMRTDARGORBBYPY-UHFFFAOYSA-N
XLogP11.60
TPSA173.54 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.48
LogP ≤ 511.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 161476240
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperazine-1-carboxylate;N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159554290
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
CID 175743473
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 67978335

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159652493) is N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(C)C)cc3OC)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MRTDARGORBBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C24H25ClN4O3/c1-6-23(31)27-19-8-7-9-20(14-19)28-24-17(4)15-26-25(30-24)29-21-11-10-18(12-16(2)3)13-22(21)32-5;1-5-22(30)27-17-7-6-8-18(13-17)32-23-19(25)14-26-24(29-23)28-20-10-9-16(11-15(2)3)12-21(20)31-4/h6-11,13-16H,1,12H2,2-5H3,(H,27,31)(H2,26,28,29,30);5-10,12-15H,1,11H2,2-4H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 884.48 g/mol, XLogP of 11.60, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).