N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide

C29H25N5O2S — CID 59491805

IUPACN-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C29H25N5O2S/c35-27(14-9-22-5-2-1-3-6-22)31-24-7-4-8-26(21-24)37-28-15-16-30-29(33-28)32-23-10-12-25(13-11-23)34-17-19-36-20-18-34/h1-8,10-13,15-16,21H,17-20H2,(H,31,35)(H,30,32,33)
InChIKeyCJBBPJXTBXRKNG-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.20
Rot. Bonds6

About N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide

N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide (PubChem CID 59491805) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
PubChem CID59491805
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC NameN-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C29H25N5O2S/c35-27(14-9-22-5-2-1-3-6-22)31-24-7-4-8-26(21-24)37-28-15-16-30-29(33-28)32-23-10-12-25(13-11-23)34-17-19-36-20-18-34/h1-8,10-13,15-16,21H,17-20H2,(H,31,35)(H,30,32,33)
InChIKeyCJBBPJXTBXRKNG-UHFFFAOYSA-N
XLogP5.20
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
CID 59491569
N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
CID 161282710
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
CID 160817173
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide (CID 59491805) is N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)Nc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide?
The InChIKey is CJBBPJXTBXRKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c35-27(14-9-22-5-2-1-3-6-22)31-24-7-4-8-26(21-24)37-28-15-16-30-29(33-28)32-23-10-12-25(13-11-23)34-17-19-36-20-18-34/h1-8,10-13,15-16,21H,17-20H2,(H,31,35)(H,30,32,33).
What are the key properties of N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide?
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide has a molecular weight of 507.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 59491805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).