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

C22H23N9O — CID 156887473

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
SMILESCn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1
InChIInChI=1S/C22H23N9O/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/t19-/m1/s1
InChIKeyXPFXECYOGIGZKR-LJQANCHMSA-N
MW429.49 g/mol
LogP1.78
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

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol (PubChem CID 156887473) has the molecular formula C22H23N9O and a molecular weight of 429.49 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.

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
PubChem CID156887473
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol
SMILESCn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1
InChIInChI=1S/C22H23N9O/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/t19-/m1/s1
InChIKeyXPFXECYOGIGZKR-LJQANCHMSA-N
XLogP1.78
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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?
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 (CID 156887473) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol.
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?
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 is 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?
The InChIKey is XPFXECYOGIGZKR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N9O/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/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?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol has a molecular weight of 429.49 g/mol, XLogP of 1.78, 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 is sourced from PubChem (CID 156887473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).