1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea

C29H32N6O3S — CID 11950686

IUPAC1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCCO)nc2s1
InChIInChI=1S/C29H32N6O3S/c1-2-23-19-24-25(31-28(32-26(24)39-23)33-29(38)30-13-6-18-36)34-14-16-35(17-15-34)27(37)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,36H,2,6,13-18H2,1H3,(H2,30,31,32,33,38)
InChIKeyQUVFAQNMSRZTFC-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.39
Rot. Bonds8

About 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea

1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea (PubChem CID 11950686) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
PubChem CID11950686
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC Name1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCCO)nc2s1
InChIInChI=1S/C29H32N6O3S/c1-2-23-19-24-25(31-28(32-26(24)39-23)33-29(38)30-13-6-18-36)34-14-16-35(17-15-34)27(37)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,36H,2,6,13-18H2,1H3,(H2,30,31,32,33,38)
InChIKeyQUVFAQNMSRZTFC-UHFFFAOYSA-N
XLogP4.39
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea (CID 11950686) is 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)NCCCO)nc2s1.
What is the InChIKey of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is QUVFAQNMSRZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-2-23-19-24-25(31-28(32-26(24)39-23)33-29(38)30-13-6-18-36)34-14-16-35(17-15-34)27(37)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,36H,2,6,13-18H2,1H3,(H2,30,31,32,33,38).
What are the key properties of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea?
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 544.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 11950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).