N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide

C25H22N6O2S — CID 140788087

IUPACN-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C#N)sc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C25H22N6O2S/c1-16(32)28-19-4-2-3-17(13-19)23-21(14-26)34-22-15-27-25(30-24(22)23)29-18-5-7-20(8-6-18)31-9-11-33-12-10-31/h2-8,13,15H,9-12H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyDRXOEZURIJDCET-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.77
Rot. Bonds5

About N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide

N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide (PubChem CID 140788087) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide
PubChem CID140788087
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC NameN-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C#N)sc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C25H22N6O2S/c1-16(32)28-19-4-2-3-17(13-19)23-21(14-26)34-22-15-27-25(30-24(22)23)29-18-5-7-20(8-6-18)31-9-11-33-12-10-31/h2-8,13,15H,9-12H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyDRXOEZURIJDCET-UHFFFAOYSA-N
XLogP4.77
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
2-(4-morpholin-4-ylanilino)-4-pyridin-3-ylpyrimidine-5-carbonitrile
CID 18517025
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]acetamide
CID 86630074
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide
CID 118341803
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide?
The IUPAC name of N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide (CID 140788087) is N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(C#N)sc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide?
The InChIKey is DRXOEZURIJDCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-16(32)28-19-4-2-3-17(13-19)23-21(14-26)34-22-15-27-25(30-24(22)23)29-18-5-7-20(8-6-18)31-9-11-33-12-10-31/h2-8,13,15H,9-12H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide?
N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide is sourced from PubChem (CID 140788087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).