3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C19H26N6O2 — CID 70762237

IUPAC3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(c1cc(N3CCCCC3)ncn1)C2
InChIInChI=1S/C19H26N6O2/c26-19(27)6-5-15-11-16-13-24(9-4-10-25(16)22-15)18-12-17(20-14-21-18)23-7-2-1-3-8-23/h11-12,14H,1-10,13H2,(H,26,27)
InChIKeyPKBKNIMBEBYHJU-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.09
Rot. Bonds5

About 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 70762237) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID70762237
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(c1cc(N3CCCCC3)ncn1)C2
InChIInChI=1S/C19H26N6O2/c26-19(27)6-5-15-11-16-13-24(9-4-10-25(16)22-15)18-12-17(20-14-21-18)23-7-2-1-3-8-23/h11-12,14H,1-10,13H2,(H,26,27)
InChIKeyPKBKNIMBEBYHJU-UHFFFAOYSA-N
XLogP2.09
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 70762237) is 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(c1cc(N3CCCCC3)ncn1)C2.
What is the InChIKey of 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is PKBKNIMBEBYHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c26-19(27)6-5-15-11-16-13-24(9-4-10-25(16)22-15)18-12-17(20-14-21-18)23-7-2-1-3-8-23/h11-12,14H,1-10,13H2,(H,26,27).
What are the key properties of 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 370.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 70762237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).