4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide

C22H28ClN7O2 — CID 42671611

IUPAC4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(COC)nc3c2c(C)nn3-c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN7O2/c1-4-9-24-22(31)29-12-10-28(11-13-29)20-19-15(2)27-30(17-8-6-5-7-16(17)23)21(19)26-18(25-20)14-32-3/h5-8H,4,9-14H2,1-3H3,(H,24,31)
InChIKeyXNAPQDVTTGOCLQ-UHFFFAOYSA-N
MW457.97 g/mol
LogP3.17
Rot. Bonds6

About 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide

4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide (PubChem CID 42671611) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide
PubChem CID42671611
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC Name4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(c2nc(COC)nc3c2c(C)nn3-c2ccccc2Cl)CC1
InChIInChI=1S/C22H28ClN7O2/c1-4-9-24-22(31)29-12-10-28(11-13-29)20-19-15(2)27-30(17-8-6-5-7-16(17)23)21(19)26-18(25-20)14-32-3/h5-8H,4,9-14H2,1-3H3,(H,24,31)
InChIKeyXNAPQDVTTGOCLQ-UHFFFAOYSA-N
XLogP3.17
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide (CID 42671611) is 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(c2nc(COC)nc3c2c(C)nn3-c2ccccc2Cl)CC1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide?
The InChIKey is XNAPQDVTTGOCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2/c1-4-9-24-22(31)29-12-10-28(11-13-29)20-19-15(2)27-30(17-8-6-5-7-16(17)23)21(19)26-18(25-20)14-32-3/h5-8H,4,9-14H2,1-3H3,(H,24,31).
What are the key properties of 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide?
4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide has a molecular weight of 457.97 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 42671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).