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

C26H27ClF2N6O3 — CID 118475651

IUPACN-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(OCCN4CCOCC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C26H27ClF2N6O3/c1-2-23(36)32-18-5-3-4-17(12-18)15-30-25-20(27)16-31-26(34-25)33-19-13-21(28)24(22(29)14-19)38-11-8-35-6-9-37-10-7-35/h2-5,12-14,16H,1,6-11,15H2,(H,32,36)(H2,30,31,33,34)
InChIKeyXXJGTGDAYFIFNL-UHFFFAOYSA-N
MW544.99 g/mol
LogP4.60
Rot. Bonds11

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

N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475651) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475651
Molecular FormulaC26H27ClF2N6O3
Molecular Weight544.99 g/mol
Exact Mass544.18
IUPAC NameN-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(OCCN4CCOCC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C26H27ClF2N6O3/c1-2-23(36)32-18-5-3-4-17(12-18)15-30-25-20(27)16-31-26(34-25)33-19-13-21(28)24(22(29)14-19)38-11-8-35-6-9-37-10-7-35/h2-5,12-14,16H,1,6-11,15H2,(H,32,36)(H2,30,31,33,34)
InChIKeyXXJGTGDAYFIFNL-UHFFFAOYSA-N
XLogP4.60
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475651) is N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(OCCN4CCOCC4)c(F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XXJGTGDAYFIFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-2-23(36)32-18-5-3-4-17(12-18)15-30-25-20(27)16-31-26(34-25)33-19-13-21(28)24(22(29)14-19)38-11-8-35-6-9-37-10-7-35/h2-5,12-14,16H,1,6-11,15H2,(H,32,36)(H2,30,31,33,34).
What are the key properties of N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 544.99 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[3,5-difluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).