3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide

C32H35N5O2S — CID 118341803

IUPAC3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2sc3c(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCC3)c1
InChIInChI=1S/C32H35N5O2S/c1-21(2)19-29(38)34-24-6-3-5-22(20-24)31-30(26-7-4-8-28(26)40-31)27-13-14-33-32(36-27)35-23-9-11-25(12-10-23)37-15-17-39-18-16-37/h3,5-6,9-14,20-21H,4,7-8,15-19H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyUWKZCKYSBIETOI-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.93
Rot. Bonds8

About 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide

3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide (PubChem CID 118341803) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide
PubChem CID118341803
Molecular FormulaC32H35N5O2S
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC Name3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2sc3c(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCC3)c1
InChIInChI=1S/C32H35N5O2S/c1-21(2)19-29(38)34-24-6-3-5-22(20-24)31-30(26-7-4-8-28(26)40-31)27-13-14-33-32(36-27)35-23-9-11-25(12-10-23)37-15-17-39-18-16-37/h3,5-6,9-14,20-21H,4,7-8,15-19H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyUWKZCKYSBIETOI-UHFFFAOYSA-N
XLogP6.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide?
The IUPAC name of 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) is 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide is CC(C)CC(=O)Nc1cccc(-c2sc3c(c2-c2ccnc(Nc4ccc(N5CCOCC5)cc4)n2)CCC3)c1.
What is the InChIKey of 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide?
The InChIKey is UWKZCKYSBIETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-21(2)19-29(38)34-24-6-3-5-22(20-24)31-30(26-7-4-8-28(26)40-31)27-13-14-33-32(36-27)35-23-9-11-25(12-10-23)37-15-17-39-18-16-37/h3,5-6,9-14,20-21H,4,7-8,15-19H2,1-2H3,(H,34,38)(H,33,35,36).
What are the key properties of 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide?
3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide has a molecular weight of 553.73 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide is sourced from PubChem (CID 118341803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).