1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol

C29H25ClN6O2 — CID 154657803

IUPAC1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCc1cccc(N2CCC(O)C2)n1
InChIInChI=1S/C29H25ClN6O2/c30-23-15-20(14-19-8-5-12-32-25(19)23)27-26(18-6-2-1-3-7-18)34-28(31)29(35-27)38-17-21-9-4-10-24(33-21)36-13-11-22(37)16-36/h1-10,12,14-15,22,37H,11,13,16-17H2,(H2,31,34)
InChIKeyZWAHEHZZMWYSNV-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.14
Rot. Bonds6

About 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol

1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 154657803) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID154657803
Molecular FormulaC29H25ClN6O2
Molecular Weight525.01 g/mol
Exact Mass524.17
IUPAC Name1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCc1cccc(N2CCC(O)C2)n1
InChIInChI=1S/C29H25ClN6O2/c30-23-15-20(14-19-8-5-12-32-25(19)23)27-26(18-6-2-1-3-7-18)34-28(31)29(35-27)38-17-21-9-4-10-24(33-21)36-13-11-22(37)16-36/h1-10,12,14-15,22,37H,11,13,16-17H2,(H2,31,34)
InChIKeyZWAHEHZZMWYSNV-UHFFFAOYSA-N
XLogP5.14
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol (CID 154657803) is 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1OCc1cccc(N2CCC(O)C2)n1.
What is the InChIKey of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is ZWAHEHZZMWYSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c30-23-15-20(14-19-8-5-12-32-25(19)23)27-26(18-6-2-1-3-7-18)34-28(31)29(35-27)38-17-21-9-4-10-24(33-21)36-13-11-22(37)16-36/h1-10,12,14-15,22,37H,11,13,16-17H2,(H2,31,34).
What are the key properties of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol?
1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 525.01 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 154657803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).