2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride

C22H25Cl2N9O — CID 156887472

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
SMILESCl.Cl.Cn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1
InChIInChI=1S/C22H23N9O.2ClH/c1-30-28-17-8-15(10-24-21(17)29-30)14-4-5-16(20(32)9-14)18-11-25-22(27-26-18)31-7-6-23-19(12-31)13-2-3-13;;/h4-5,8-11,13,19,23,32H,2-3,6-7,12H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyWWKCRFQPYDGAHO-JQDLGSOUSA-N
MW502.41 g/mol
LogP2.62
Rot. Bonds4

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride (PubChem CID 156887472) has the molecular formula C22H25Cl2N9O and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
PubChem CID156887472
Molecular FormulaC22H25Cl2N9O
Molecular Weight502.41 g/mol
Exact Mass501.16
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
SMILESCl.Cl.Cn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1
InChIInChI=1S/C22H23N9O.2ClH/c1-30-28-17-8-15(10-24-21(17)29-30)14-4-5-16(20(32)9-14)18-11-25-22(27-26-18)31-7-6-23-19(12-31)13-2-3-13;;/h4-5,8-11,13,19,23,32H,2-3,6-7,12H2,1H3;2*1H/t19-;;/m1../s1
InChIKeyWWKCRFQPYDGAHO-JQDLGSOUSA-N
XLogP2.62
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride (CID 156887472) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride is Cl.Cl.Cn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride?
The InChIKey is WWKCRFQPYDGAHO-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H23N9O.2ClH/c1-30-28-17-8-15(10-24-21(17)29-30)14-4-5-16(20(32)9-14)18-11-25-22(27-26-18)31-7-6-23-19(12-31)13-2-3-13;;/h4-5,8-11,13,19,23,32H,2-3,6-7,12H2,1H3;2*1H/t19-;;/m1../s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride has a molecular weight of 502.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride is sourced from PubChem (CID 156887472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).