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

C33H33F2N7O3 — CID 118361604

IUPACN-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C33H33F2N7O3/c1-2-31(43)38-26-18-22(17-23(34)19-26)32-29(37-24-3-6-27(7-4-24)41-9-13-44-14-10-41)21-36-33(40-32)39-25-5-8-28(35)30(20-25)42-11-15-45-16-12-42/h2-8,17-21,37H,1,9-16H2,(H,38,43)(H,36,39,40)
InChIKeyKOCRQSFHPRAXGO-UHFFFAOYSA-N
MW613.67 g/mol
LogP5.71
Rot. Bonds9

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

N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361604) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361604
Molecular FormulaC33H33F2N7O3
Molecular Weight613.67 g/mol
Exact Mass613.26
IUPAC NameN-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C33H33F2N7O3/c1-2-31(43)38-26-18-22(17-23(34)19-26)32-29(37-24-3-6-27(7-4-24)41-9-13-44-14-10-41)21-36-33(40-32)39-25-5-8-28(35)30(20-25)42-11-15-45-16-12-42/h2-8,17-21,37H,1,9-16H2,(H,38,43)(H,36,39,40)
InChIKeyKOCRQSFHPRAXGO-UHFFFAOYSA-N
XLogP5.71
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361604) is N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is KOCRQSFHPRAXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-2-31(43)38-26-18-22(17-23(34)19-26)32-29(37-24-3-6-27(7-4-24)41-9-13-44-14-10-41)21-36-33(40-32)39-25-5-8-28(35)30(20-25)42-11-15-45-16-12-42/h2-8,17-21,37H,1,9-16H2,(H,38,43)(H,36,39,40).
What are the key properties of N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 613.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).