6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine

C17H23ClN6O2 — CID 155287279

IUPAC6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine
SMILESCOCOc1cc(Cl)cnc1-c1cnc(N2CCN[C@@H](C(C)C)C2)nn1
InChIInChI=1S/C17H23ClN6O2/c1-11(2)14-9-24(5-4-19-14)17-21-8-13(22-23-17)16-15(26-10-25-3)6-12(18)7-20-16/h6-8,11,14,19H,4-5,9-10H2,1-3H3/t14-/m1/s1
InChIKeyCEXXOFCPYYKDRF-CQSZACIVSA-N
MW378.86 g/mol
LogP2.00
Rot. Bonds6

About 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine

6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine (PubChem CID 155287279) has the molecular formula C17H23ClN6O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine
PubChem CID155287279
Molecular FormulaC17H23ClN6O2
Molecular Weight378.86 g/mol
Exact Mass378.16
IUPAC Name6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine
SMILESCOCOc1cc(Cl)cnc1-c1cnc(N2CCN[C@@H](C(C)C)C2)nn1
InChIInChI=1S/C17H23ClN6O2/c1-11(2)14-9-24(5-4-19-14)17-21-8-13(22-23-17)16-15(26-10-25-3)6-12(18)7-20-16/h6-8,11,14,19H,4-5,9-10H2,1-3H3/t14-/m1/s1
InChIKeyCEXXOFCPYYKDRF-CQSZACIVSA-N
XLogP2.00
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine?
The IUPAC name of 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine (CID 155287279) is 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine?
The canonical SMILES for 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine is COCOc1cc(Cl)cnc1-c1cnc(N2CCN[C@@H](C(C)C)C2)nn1.
What is the InChIKey of 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine?
The InChIKey is CEXXOFCPYYKDRF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23ClN6O2/c1-11(2)14-9-24(5-4-19-14)17-21-8-13(22-23-17)16-15(26-10-25-3)6-12(18)7-20-16/h6-8,11,14,19H,4-5,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine?
6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine has a molecular weight of 378.86 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-3-(methoxymethoxy)-2-pyridinyl]-3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 155287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).