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

C24H23ClF2N6O2 — CID 122184792

IUPACN-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)cc3F)ncc2Cl)c1
InChIInChI=1S/C24H23ClF2N6O2/c1-2-22(34)30-16-5-3-4-15(10-16)13-28-23-17(25)14-29-24(32-23)31-20-11-19(27)21(12-18(20)26)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32)
InChIKeyPWFFZOZZKRXKPA-UHFFFAOYSA-N
MW500.94 g/mol
LogP4.72
Rot. Bonds8

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

N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 122184792) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID122184792
Molecular FormulaC24H23ClF2N6O2
Molecular Weight500.94 g/mol
Exact Mass500.15
IUPAC NameN-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)cc3F)ncc2Cl)c1
InChIInChI=1S/C24H23ClF2N6O2/c1-2-22(34)30-16-5-3-4-15(10-16)13-28-23-17(25)14-29-24(32-23)31-20-11-19(27)21(12-18(20)26)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32)
InChIKeyPWFFZOZZKRXKPA-UHFFFAOYSA-N
XLogP4.72
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 122184792) is N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)cc3F)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is PWFFZOZZKRXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-2-22(34)30-16-5-3-4-15(10-16)13-28-23-17(25)14-29-24(32-23)31-20-11-19(27)21(12-18(20)26)33-6-8-35-9-7-33/h2-5,10-12,14H,1,6-9,13H2,(H,30,34)(H2,28,29,31,32).
What are the key properties of N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 500.94 g/mol, XLogP of 4.72, 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-(2,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 122184792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).