ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

C21H27N7O3 — CID 33202481

IUPACethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)c1C
InChIInChI=1S/C21H27N7O3/c1-5-31-21(30)18-13(2)17(14(3)25-18)16(29)11-27-6-8-28(9-7-27)20-15-10-24-26(4)19(15)22-12-23-20/h10,12,25H,5-9,11H2,1-4H3
InChIKeyVQGNBQWPAQMQOV-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.49
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 33202481) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID33202481
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nameethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)c1C
InChIInChI=1S/C21H27N7O3/c1-5-31-21(30)18-13(2)17(14(3)25-18)16(29)11-27-6-8-28(9-7-27)20-15-10-24-26(4)19(15)22-12-23-20/h10,12,25H,5-9,11H2,1-4H3
InChIKeyVQGNBQWPAQMQOV-UHFFFAOYSA-N
XLogP1.49
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (CID 33202481) is ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VQGNBQWPAQMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-5-31-21(30)18-13(2)17(14(3)25-18)16(29)11-27-6-8-28(9-7-27)20-15-10-24-26(4)19(15)22-12-23-20/h10,12,25H,5-9,11H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 33202481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).