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

C33H32F3N7O3 — CID 118361647

IUPACN-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F
InChIInChI=1S/C33H32F3N7O3/c1-2-31(44)40-27-17-21(3-6-24(27)34)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-7-25(35)30(19-23)43-11-15-46-16-12-43/h2-8,17-20,38H,1,9-16H2,(H,40,44)(H,37,39,41)
InChIKeyKJEAHDGSBSJSKC-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.85
Rot. Bonds9

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

N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361647) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361647
Molecular FormulaC33H32F3N7O3
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC NameN-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F
InChIInChI=1S/C33H32F3N7O3/c1-2-31(44)40-27-17-21(3-6-24(27)34)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-7-25(35)30(19-23)43-11-15-46-16-12-43/h2-8,17-20,38H,1,9-16H2,(H,40,44)(H,37,39,41)
InChIKeyKJEAHDGSBSJSKC-UHFFFAOYSA-N
XLogP5.85
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.85
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-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361647) is N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is KJEAHDGSBSJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c1-2-31(44)40-27-17-21(3-6-24(27)34)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-7-25(35)30(19-23)43-11-15-46-16-12-43/h2-8,17-20,38H,1,9-16H2,(H,40,44)(H,37,39,41).
What are the key properties of N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 631.66 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).