N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide

C33H32ClF2N7O3 — CID 118361488

IUPACN-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C33H32ClF2N7O3/c1-2-31(44)39-25-16-21(15-22(35)17-25)32-28(38-23-4-6-29(27(36)18-23)42-7-11-45-12-8-42)20-37-33(41-32)40-24-3-5-26(34)30(19-24)43-9-13-46-14-10-43/h2-6,15-20,38H,1,7-14H2,(H,39,44)(H,37,40,41)
InChIKeyZJDVAOBZTHHPET-UHFFFAOYSA-N
MW648.11 g/mol
LogP6.36
Rot. Bonds9

About N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide

N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (PubChem CID 118361488) has the molecular formula C33H32ClF2N7O3 and a molecular weight of 648.11 g/mol. Its IUPAC name is N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
PubChem CID118361488
Molecular FormulaC33H32ClF2N7O3
Molecular Weight648.11 g/mol
Exact Mass647.22
IUPAC NameN-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C33H32ClF2N7O3/c1-2-31(44)39-25-16-21(15-22(35)17-25)32-28(38-23-4-6-29(27(36)18-23)42-7-11-45-12-8-42)20-37-33(41-32)40-24-3-5-26(34)30(19-24)43-9-13-46-14-10-43/h2-6,15-20,38H,1,7-14H2,(H,39,44)(H,37,40,41)
InChIKeyZJDVAOBZTHHPET-UHFFFAOYSA-N
XLogP6.36
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.11
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475754
N-[3-[[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475643
N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475649
N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184792
N-(3-(5-chloro-2-((3-fluoro-4-morpholinophenyl)amino)pyrimidin-4-yl)phenyl)acrylamide
CID 68384949
N-(3-(5-chloro-2-((4-morpholinophenyl)amino)pyrimidin-4-yl)phenyl)acrylamide
CID 68384955
1-(4-Chloro-3-pyridin-3-ylphenyl)-3-[4-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145953589
1-(4-Chloro-3-pyridin-4-ylphenyl)-3-[4-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145950431
1-(4-Chloro-3-pyridin-2-ylphenyl)-3-[4-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145953123
N-(3-(2-((4-morpholinophenyl)amino)-5-(phenylamino)pyrimidin-4-yl)phenyl)acrylamide
CID 71469142
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(2-morpholinopyrimidin-5-yl)urea
CID 71790124
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 117078614

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide (CID 118361488) is N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
The InChIKey is ZJDVAOBZTHHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N7O3/c1-2-31(44)39-25-16-21(15-22(35)17-25)32-28(38-23-4-6-29(27(36)18-23)42-7-11-45-12-8-42)20-37-33(41-32)40-24-3-5-26(34)30(19-24)43-9-13-46-14-10-43/h2-6,15-20,38H,1,7-14H2,(H,39,44)(H,37,40,41).
What are the key properties of N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide?
N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide has a molecular weight of 648.11 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).