[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C30H34N4O3S — CID 69378148

IUPAC[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(OCCC(C)(C)O)nc2s1
InChIInChI=1S/C30H34N4O3S/c1-4-24-20-25-26(31-29(32-27(25)38-24)37-19-14-30(2,3)36)33-15-17-34(18-16-33)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,36H,4,14-19H2,1-3H3
InChIKeyFPCPFQLKBOTOLX-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.42
Rot. Bonds8

About [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 69378148) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID69378148
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(OCCC(C)(C)O)nc2s1
InChIInChI=1S/C30H34N4O3S/c1-4-24-20-25-26(31-29(32-27(25)38-24)37-19-14-30(2,3)36)33-15-17-34(18-16-33)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,36H,4,14-19H2,1-3H3
InChIKeyFPCPFQLKBOTOLX-UHFFFAOYSA-N
XLogP5.42
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 69379504
[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 11955425
N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
CID 162156720
4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 154053899
benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
CID 69242807
(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 59781394
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11950507
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 69378148) is [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(OCCC(C)(C)O)nc2s1.
What is the InChIKey of [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is FPCPFQLKBOTOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-4-24-20-25-26(31-29(32-27(25)38-24)37-19-14-30(2,3)36)33-15-17-34(18-16-33)28(35)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-13,20,36H,4,14-19H2,1-3H3.
What are the key properties of [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 530.69 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 69378148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).