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

C24H24ClFN6O2 — CID 118475754

IUPACN-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C24H24ClFN6O2/c1-2-22(33)29-17-5-3-4-16(12-17)14-27-23-19(25)15-28-24(31-23)30-18-6-7-21(20(26)13-18)32-8-10-34-11-9-32/h2-7,12-13,15H,1,8-11,14H2,(H,29,33)(H2,27,28,30,31)
InChIKeyLVOATOUHSGHDGK-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.59
Rot. Bonds8

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

N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475754) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475754
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC NameN-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C24H24ClFN6O2/c1-2-22(33)29-17-5-3-4-16(12-17)14-27-23-19(25)15-28-24(31-23)30-18-6-7-21(20(26)13-18)32-8-10-34-11-9-32/h2-7,12-13,15H,1,8-11,14H2,(H,29,33)(H2,27,28,30,31)
InChIKeyLVOATOUHSGHDGK-UHFFFAOYSA-N
XLogP4.59
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475754) is N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is LVOATOUHSGHDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-2-22(33)29-17-5-3-4-16(12-17)14-27-23-19(25)15-28-24(31-23)30-18-6-7-21(20(26)13-18)32-8-10-34-11-9-32/h2-7,12-13,15H,1,8-11,14H2,(H,29,33)(H2,27,28,30,31).
What are the key properties of N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 482.95 g/mol, XLogP of 4.59, 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-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).