(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone

C23H27N5O2S — CID 3238113

IUPAC(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12
InChIInChI=1S/C23H27N5O2S/c1-17-19-21(27-11-13-30-14-12-27)24-16-25-22(19)31-20(17)23(29)28-9-7-26(8-10-28)15-18-5-3-2-4-6-18/h2-6,16H,7-15H2,1H3
InChIKeyWVNBKDCUJRTUBD-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.79
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone

(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 3238113) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID3238113
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12
InChIInChI=1S/C23H27N5O2S/c1-17-19-21(27-11-13-30-14-12-27)24-16-25-22(19)31-20(17)23(29)28-9-7-26(8-10-28)15-18-5-3-2-4-6-18/h2-6,16H,7-15H2,1H3
InChIKeyWVNBKDCUJRTUBD-UHFFFAOYSA-N
XLogP2.79
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 3238113) is (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is WVNBKDCUJRTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-19-21(27-11-13-30-14-12-27)24-16-25-22(19)31-20(17)23(29)28-9-7-26(8-10-28)15-18-5-3-2-4-6-18/h2-6,16H,7-15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone?
(4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 437.57 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-methyl-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 3238113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).