[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

C20H21N7OS2 — CID 86951146

IUPAC[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c2cnn(C)c2n1
InChIInChI=1S/C20H21N7OS2/c1-12-16(30-19(22-12)14-4-9-29-11-14)20(28)27-7-5-26(6-8-27)18-15-10-21-25(3)17(15)23-13(2)24-18/h4,9-11H,5-8H2,1-3H3
InChIKeyKOYPGHDSLFEAQN-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.13
Rot. Bonds3

About [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone

[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (PubChem CID 86951146) has the molecular formula C20H21N7OS2 and a molecular weight of 439.57 g/mol. Its IUPAC name is [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
PubChem CID86951146
Molecular FormulaC20H21N7OS2
Molecular Weight439.57 g/mol
Exact Mass439.12
IUPAC Name[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(N2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c2cnn(C)c2n1
InChIInChI=1S/C20H21N7OS2/c1-12-16(30-19(22-12)14-4-9-29-11-14)20(28)27-7-5-26(6-8-27)18-15-10-21-25(3)17(15)23-13(2)24-18/h4,9-11H,5-8H2,1-3H3
InChIKeyKOYPGHDSLFEAQN-UHFFFAOYSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone (CID 86951146) is [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is Cc1nc(N2CCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)c2cnn(C)c2n1.
What is the InChIKey of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is KOYPGHDSLFEAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS2/c1-12-16(30-19(22-12)14-4-9-29-11-14)20(28)27-7-5-26(6-8-27)18-15-10-21-25(3)17(15)23-13(2)24-18/h4,9-11H,5-8H2,1-3H3.
What are the key properties of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone?
[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 439.57 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 86951146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).