4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C27H35N6PS — CID 142284863

About 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 142284863) has the molecular formula C27H35N6PS and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 142284863
• Molecular Formula: C27H35N6PS
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.24
• IUPAC Name: 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: C=C/C(Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12)=C(\C=C)P(CC)CC
• InChI: InChI=1S/C27H35N6PS/c1-6-22(24(7-2)34(8-3)9-4)29-26-25-23(14-19-35-25)30-27(31-26)28-20-10-12-21(13-11-20)33-17-15-32(5)16-18-33/h6-7,10-14,19H,1-2,8-9,15-18H2,3-5H3,(H2,28,29,30,31)/b24-22-
• InChIKey: UJZSWSZPEGBHAH-GYHWCHFESA-N
• XLogP: 6.70
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 142284863) is 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is C=C/C(Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12)=C(\C=C)P(CC)CC.

What is the InChIKey of 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is UJZSWSZPEGBHAH-GYHWCHFESA-N. The full InChI is InChI=1S/C27H35N6PS/c1-6-22(24(7-2)34(8-3)9-4)29-26-25-23(14-19-35-25)30-27(31-26)28-20-10-12-21(13-11-20)33-17-15-32(5)16-18-33/h6-7,10-14,19H,1-2,8-9,15-18H2,3-5H3,(H2,28,29,30,31)/b24-22-.

What are the key properties of 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 506.66 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 142284863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).