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

C33H32ClF2N7O3 — CID 118361652

IUPACN-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F
InChIInChI=1S/C33H32ClF2N7O3/c1-2-31(44)40-27-17-21(3-7-25(27)35)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-6-24(34)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)
InChIKeySBEIJLHSOKSPBP-UHFFFAOYSA-N
MW648.11 g/mol
LogP6.36
Rot. Bonds9

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

N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118361652) has the molecular formula C33H32ClF2N7O3 and a molecular weight of 648.11 g/mol. Its IUPAC name is N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
PubChem CID118361652
Molecular FormulaC33H32ClF2N7O3
Molecular Weight648.11 g/mol
Exact Mass647.22
IUPAC NameN-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F
InChIInChI=1S/C33H32ClF2N7O3/c1-2-31(44)40-27-17-21(3-7-25(27)35)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-6-24(34)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)
InChIKeySBEIJLHSOKSPBP-UHFFFAOYSA-N
XLogP6.36
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.11
LogP ≤ 56.36
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-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide (CID 118361652) is N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ccc(Cl)c(N4CCOCC4)c3)ncc2Nc2ccc(N3CCOCC3)c(F)c2)ccc1F.
What is the InChIKey of N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
The InChIKey is SBEIJLHSOKSPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N7O3/c1-2-31(44)40-27-17-21(3-7-25(27)35)32-28(38-22-5-8-29(26(36)18-22)42-9-13-45-14-10-42)20-37-33(41-32)39-23-4-6-24(34)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-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide?
N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 648.11 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloro-3-morpholin-4-ylanilino)-5-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118361652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).