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

C34H36FN7O4 — CID 118361456

IUPACN-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C34H36FN7O4/c1-3-32(43)38-26-17-23(18-28(20-26)44-2)33-30(37-25-7-8-31(29(35)21-25)42-11-15-46-16-12-42)22-36-34(40-33)39-24-5-4-6-27(19-24)41-9-13-45-14-10-41/h3-8,17-22,37H,1,9-16H2,2H3,(H,38,43)(H,36,39,40)
InChIKeyDVDVQJZSYKMPGH-UHFFFAOYSA-N
MW625.71 g/mol
LogP5.58
Rot. Bonds10

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

N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide (PubChem CID 118361456) has the molecular formula C34H36FN7O4 and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
PubChem CID118361456
Molecular FormulaC34H36FN7O4
Molecular Weight625.71 g/mol
Exact Mass625.28
IUPAC NameN-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C34H36FN7O4/c1-3-32(43)38-26-17-23(18-28(20-26)44-2)33-30(37-25-7-8-31(29(35)21-25)42-11-15-46-16-12-42)22-36-34(40-33)39-24-5-4-6-27(19-24)41-9-13-45-14-10-41/h3-8,17-22,37H,1,9-16H2,2H3,(H,38,43)(H,36,39,40)
InChIKeyDVDVQJZSYKMPGH-UHFFFAOYSA-N
XLogP5.58
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide (CID 118361456) is N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
The InChIKey is DVDVQJZSYKMPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O4/c1-3-32(43)38-26-17-23(18-28(20-26)44-2)33-30(37-25-7-8-31(29(35)21-25)42-11-15-46-16-12-42)22-36-34(40-33)39-24-5-4-6-27(19-24)41-9-13-45-14-10-41/h3-8,17-22,37H,1,9-16H2,2H3,(H,38,43)(H,36,39,40).
What are the key properties of N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide?
N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 625.71 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-fluoro-4-morpholin-4-ylanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118361456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).