N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine

C25H27N5O2S2 — CID 164609988

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H27N5O2S2/c1-3-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-25-26-16-23-24(28-25)22(17-33-23)18-5-4-6-21(15-18)34(2,31)32/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,27,28)
InChIKeyHZGCVRQULSVDTG-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.65
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 164609988) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID164609988
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H27N5O2S2/c1-3-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-25-26-16-23-24(28-25)22(17-33-23)18-5-4-6-21(15-18)34(2,31)32/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,27,28)
InChIKeyHZGCVRQULSVDTG-UHFFFAOYSA-N
XLogP4.65
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine (CID 164609988) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is HZGCVRQULSVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-3-29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-25-26-16-23-24(28-25)22(17-33-23)18-5-4-6-21(15-18)34(2,31)32/h4-10,15-17H,3,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 493.66 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164609988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).