4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane

C32H48N6O3 — CID 176941980

IUPAC4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane
SMILESCCCC(C)C.CCCCC(C)=O.O=C(O)N1CCN(c2ccn3ncc(-c4cccnc4CC4CC4)c3n2)CC1
InChIInChI=1S/C20H22N6O2.C6H12O.C6H14/c27-20(28)25-10-8-24(9-11-25)18-5-7-26-19(23-18)16(13-22-26)15-2-1-6-21-17(15)12-14-3-4-14;1-3-4-5-6(2)7;1-4-5-6(2)3/h1-2,5-7,13-14H,3-4,8-12H2,(H,27,28);3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyZPDSMXOIRORBJC-UHFFFAOYSA-N
MW564.78 g/mol
LogP6.75
Rot. Bonds9

About 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane

4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane (PubChem CID 176941980) has the molecular formula C32H48N6O3 and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane.

Molecular Properties

Compound Name4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane
PubChem CID176941980
Molecular FormulaC32H48N6O3
Molecular Weight564.78 g/mol
Exact Mass564.38
IUPAC Name4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane
SMILESCCCC(C)C.CCCCC(C)=O.O=C(O)N1CCN(c2ccn3ncc(-c4cccnc4CC4CC4)c3n2)CC1
InChIInChI=1S/C20H22N6O2.C6H12O.C6H14/c27-20(28)25-10-8-24(9-11-25)18-5-7-26-19(23-18)16(13-22-26)15-2-1-6-21-17(15)12-14-3-4-14;1-3-4-5-6(2)7;1-4-5-6(2)3/h1-2,5-7,13-14H,3-4,8-12H2,(H,27,28);3-5H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyZPDSMXOIRORBJC-UHFFFAOYSA-N
XLogP6.75
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane?
The IUPAC name of 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane (CID 176941980) is 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane.
What is the SMILES notation for 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane?
The canonical SMILES for 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane is CCCC(C)C.CCCCC(C)=O.O=C(O)N1CCN(c2ccn3ncc(-c4cccnc4CC4CC4)c3n2)CC1.
What is the InChIKey of 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane?
The InChIKey is ZPDSMXOIRORBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.C6H12O.C6H14/c27-20(28)25-10-8-24(9-11-25)18-5-7-26-19(23-18)16(13-22-26)15-2-1-6-21-17(15)12-14-3-4-14;1-3-4-5-6(2)7;1-4-5-6(2)3/h1-2,5-7,13-14H,3-4,8-12H2,(H,27,28);3-5H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane?
4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane has a molecular weight of 564.78 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(cyclopropylmethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid;hexan-2-one;2-methylpentane is sourced from PubChem (CID 176941980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).