N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C24H25ClN6O2 — CID 118475705

IUPACN-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)28-19-5-3-4-17(14-19)15-26-23-21(25)16-27-24(30-23)29-18-6-8-20(9-7-18)31-10-12-33-13-11-31/h2-9,14,16H,1,10-13,15H2,(H,28,32)(H2,26,27,29,30)
InChIKeyADSRAQFBQNFKGE-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.45
Rot. Bonds8

About N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475705) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475705
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C24H25ClN6O2/c1-2-22(32)28-19-5-3-4-17(14-19)15-26-23-21(25)16-27-24(30-23)29-18-6-8-20(9-7-18)31-10-12-33-13-11-31/h2-9,14,16H,1,10-13,15H2,(H,28,32)(H2,26,27,29,30)
InChIKeyADSRAQFBQNFKGE-UHFFFAOYSA-N
XLogP4.45
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9k
CID 70702158
PD-173952
CID 5328733
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
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
Mrt-67307
CID 44464263
N-{3-[(5-cyclopropyl-2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
CID 44465558
Bisanilinopyrimidine, 9a
CID 70702148
BI-3802
CID 131632978

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475705) is N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is ADSRAQFBQNFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-2-22(32)28-19-5-3-4-17(14-19)15-26-23-21(25)16-27-24(30-23)29-18-6-8-20(9-7-18)31-10-12-33-13-11-31/h2-9,14,16H,1,10-13,15H2,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 464.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).