4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine

C25H25N5O2S — CID 91965374

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3cccnc3)nc2s1
InChIInChI=1S/C25H25N5O2S/c1-2-19-13-20-24(27-23(28-25(20)33-19)18-4-3-7-26-14-18)30-10-8-29(9-11-30)15-17-5-6-21-22(12-17)32-16-31-21/h3-7,12-14H,2,8-11,15-16H2,1H3
InChIKeyHDZCMQGSQABFOO-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine (PubChem CID 91965374) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
PubChem CID91965374
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
SMILESCCc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3cccnc3)nc2s1
InChIInChI=1S/C25H25N5O2S/c1-2-19-13-20-24(27-23(28-25(20)33-19)18-4-3-7-26-14-18)30-10-8-29(9-11-30)15-17-5-6-21-22(12-17)32-16-31-21/h3-7,12-14H,2,8-11,15-16H2,1H3
InChIKeyHDZCMQGSQABFOO-UHFFFAOYSA-N
XLogP4.37
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965221
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965375
6-ethyl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965386
4-[4-(4-chlorophenyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965383
6-ethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965387
6-ethyl-4-(3-methylpiperidin-1-yl)-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965355
4-(6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
CID 91965364
4-(4-benzylpiperazin-1-yl)-2,6-diethylthieno[2,3-d]pyrimidine
CID 50947714
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-phenoxyphenyl)quinazoline
CID 46087739
4-(3,5-dimethylpyrazol-1-yl)-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965594
(NZ)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethylidene]hydroxylamine
CID 44613135
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine (CID 91965374) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine is CCc1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(-c3cccnc3)nc2s1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
The InChIKey is HDZCMQGSQABFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-19-13-20-24(27-23(28-25(20)33-19)18-4-3-7-26-14-18)30-10-8-29(9-11-30)15-17-5-6-21-22(12-17)32-16-31-21/h3-7,12-14H,2,8-11,15-16H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine has a molecular weight of 459.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 91965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).