N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C23H23N5O2 — CID 162648400

IUPACN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-22(29)25-18-5-3-17(4-6-18)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h2-12H,1,13-16H2,(H,25,29)(H,24,26,27)
InChIKeyUXJWKEBWYYWGQW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.85
Rot. Bonds6

About N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 162648400) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID162648400
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H23N5O2/c1-2-22(29)25-18-5-3-17(4-6-18)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h2-12H,1,13-16H2,(H,25,29)(H,24,26,27)
InChIKeyUXJWKEBWYYWGQW-UHFFFAOYSA-N
XLogP3.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Momelotinib
CID 25062766
XL019
CID 57990869
Jnk-IN-7
CID 57340685
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
N-Ethyl-N'-(4-(4-((3S)-3-methylmorpholin-4-yl)-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-2-yl)phenyl)urea
CID 59239114
4-(4-(1-Amino-1-Methylethyl)Phenyl)-5-Chloro-N-(4-(2-Morpholin-4-Ylethyl)Phenyl)Pyrimidin-2-Amine
CID 447622
5-(4-(Dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 11987868
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Pyrido[2,3-d]pyrimidin-7-one 2
CID 5330331
Pyrido[2,3-d]pyrimidin-7-one 7
CID 5330335

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 162648400) is N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is UXJWKEBWYYWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-22(29)25-18-5-3-17(4-6-18)21-11-12-24-23(27-21)26-19-7-9-20(10-8-19)28-13-15-30-16-14-28/h2-12H,1,13-16H2,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162648400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).