2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C56H55F3N12O5 — CID 134511931

IUPAC2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccc(N4CCOCC4)c3)n2)c1)C1CN(c2cccc(Nc3nc(-c4cccc(NC(C)=O)c4)cc(C(F)(F)F)n3)c2)CCO1
InChIInChI=1S/C56H55F3N12O5/c1-36(50-35-71(23-28-76-50)47-14-6-12-44(32-47)63-54-65-48(33-51(67-54)56(57,58)59)38-7-3-9-41(29-38)60-37(2)72)53(73)62-42-10-4-8-39(30-42)49-34-52(61-40-15-17-45(18-16-40)69-19-24-74-25-20-69)68-55(66-49)64-43-11-5-13-46(31-43)70-21-26-75-27-22-70/h3-18,29-34,50H,1,19-28,35H2,2H3,(H,60,72)(H,62,73)(H,63,65,67)(H2,61,64,66,68)
InChIKeyYVPIPMBJBDLVPV-UHFFFAOYSA-N
MW1033.13 g/mol
LogP9.88
Rot. Bonds15

About 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 134511931) has the molecular formula C56H55F3N12O5 and a molecular weight of 1033.13 g/mol. Its IUPAC name is 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID134511931
Molecular FormulaC56H55F3N12O5
Molecular Weight1033.13 g/mol
Exact Mass1032.44
IUPAC Name2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccc(N4CCOCC4)c3)n2)c1)C1CN(c2cccc(Nc3nc(-c4cccc(NC(C)=O)c4)cc(C(F)(F)F)n3)c2)CCO1
InChIInChI=1S/C56H55F3N12O5/c1-36(50-35-71(23-28-76-50)47-14-6-12-44(32-47)63-54-65-48(33-51(67-54)56(57,58)59)38-7-3-9-41(29-38)60-37(2)72)53(73)62-42-10-4-8-39(30-42)49-34-52(61-40-15-17-45(18-16-40)69-19-24-74-25-20-69)68-55(66-49)64-43-11-5-13-46(31-43)70-21-26-75-27-22-70/h3-18,29-34,50H,1,19-28,35H2,2H3,(H,60,72)(H,62,73)(H,63,65,67)(H2,61,64,66,68)
InChIKeyYVPIPMBJBDLVPV-UHFFFAOYSA-N
XLogP9.88
TPSA183.26 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.13
LogP ≤ 59.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 134511931) is 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=C(C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccc(N4CCOCC4)c3)n2)c1)C1CN(c2cccc(Nc3nc(-c4cccc(NC(C)=O)c4)cc(C(F)(F)F)n3)c2)CCO1.
What is the InChIKey of 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is YVPIPMBJBDLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55F3N12O5/c1-36(50-35-71(23-28-76-50)47-14-6-12-44(32-47)63-54-65-48(33-51(67-54)56(57,58)59)38-7-3-9-41(29-38)60-37(2)72)53(73)62-42-10-4-8-39(30-42)49-34-52(61-40-15-17-45(18-16-40)69-19-24-74-25-20-69)68-55(66-49)64-43-11-5-13-46(31-43)70-21-26-75-27-22-70/h3-18,29-34,50H,1,19-28,35H2,2H3,(H,60,72)(H,62,73)(H,63,65,67)(H2,61,64,66,68).
What are the key properties of 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 1033.13 g/mol, XLogP of 9.88, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(3-acetamidophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholin-2-yl]-N-[3-[2-(3-morpholin-4-ylanilino)-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).