2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C24H31Cl2N7O2 — CID 139536622

About 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139536622) has the molecular formula C24H31Cl2N7O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
• PubChem CID: 139536622
• Molecular Formula: C24H31Cl2N7O2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
• SMILES: Cl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(C3(NC4CCOCC4)CC3)C2)nn1
• InChI: InChI=1S/C24H29N7O2.2ClH/c32-22-11-16(17-12-26-27-13-17)1-2-20(22)21-14-25-23(30-29-21)31-8-3-18(15-31)24(6-7-24)28-19-4-9-33-10-5-19;;/h1-2,11-14,18-19,28,32H,3-10,15H2,(H,26,27);2*1H
• InChIKey: INSAWEBPANDLAC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?

The IUPAC name of 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139536622) is 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

What is the SMILES notation for 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?

The canonical SMILES for 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is Cl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(C3(NC4CCOCC4)CC3)C2)nn1.

What is the InChIKey of 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?

The InChIKey is INSAWEBPANDLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.2ClH/c32-22-11-16(17-12-26-27-13-17)1-2-20(22)21-14-25-23(30-29-21)31-8-3-18(15-31)24(6-7-24)28-19-4-9-33-10-5-19;;/h1-2,11-14,18-19,28,32H,3-10,15H2,(H,26,27);2*1H.

What are the key properties of 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?

2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 520.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139536622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).