2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C20H29N7 — CID 126932911

IUPAC2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnn(-c2cc(N3CC4CN(CCN5CCCCC5)CC4C3)ncn2)c1
InChIInChI=1S/C20H29N7/c1-2-6-24(7-3-1)9-10-25-12-17-14-26(15-18(17)13-25)19-11-20(22-16-21-19)27-8-4-5-23-27/h4-5,8,11,16-18H,1-3,6-7,9-10,12-15H2
InChIKeyNXKULPFXBUDLIA-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.52
Rot. Bonds5

About 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 126932911) has the molecular formula C20H29N7 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID126932911
Molecular FormulaC20H29N7
Molecular Weight367.50 g/mol
Exact Mass367.25
IUPAC Name2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1cnn(-c2cc(N3CC4CN(CCN5CCCCC5)CC4C3)ncn2)c1
InChIInChI=1S/C20H29N7/c1-2-6-24(7-3-1)9-10-25-12-17-14-26(15-18(17)13-25)19-11-20(22-16-21-19)27-8-4-5-23-27/h4-5,8,11,16-18H,1-3,6-7,9-10,12-15H2
InChIKeyNXKULPFXBUDLIA-UHFFFAOYSA-N
XLogP1.52
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 126932911) is 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1cnn(-c2cc(N3CC4CN(CCN5CCCCC5)CC4C3)ncn2)c1.
What is the InChIKey of 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NXKULPFXBUDLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7/c1-2-6-24(7-3-1)9-10-25-12-17-14-26(15-18(17)13-25)19-11-20(22-16-21-19)27-8-4-5-23-27/h4-5,8,11,16-18H,1-3,6-7,9-10,12-15H2.
What are the key properties of 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 367.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126932911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).