2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C23H29Cl2N5O3 — CID 161445456

IUPAC2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCOC1(CNc2cnc(Cl)c(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C23H29Cl2N5O3/c1-32-23(4-7-33-8-5-23)14-29-20-13-28-22(25)21(30-20)17-9-16(27-12-18(17)24)10-19(31)15-3-2-6-26-11-15/h9,12-13,15,26H,2-8,10-11,14H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeyVZVGCOVEZNONOA-OAHLLOKOSA-N
MW494.42 g/mol
LogP3.56
Rot. Bonds8

About 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 161445456) has the molecular formula C23H29Cl2N5O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
PubChem CID161445456
Molecular FormulaC23H29Cl2N5O3
Molecular Weight494.42 g/mol
Exact Mass493.16
IUPAC Name2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
SMILESCOC1(CNc2cnc(Cl)c(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C23H29Cl2N5O3/c1-32-23(4-7-33-8-5-23)14-29-20-13-28-22(25)21(30-20)17-9-16(27-12-18(17)24)10-19(31)15-3-2-6-26-11-15/h9,12-13,15,26H,2-8,10-11,14H2,1H3,(H,29,30)/t15-/m1/s1
InChIKeyVZVGCOVEZNONOA-OAHLLOKOSA-N
XLogP3.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159207453
2-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 147173545
2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284806
2-[5-chloro-4-[3-(cyclopropylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157366170
2-[5-chloro-4-[3-[(4-ethyloxan-4-yl)methylamino]-4-fluorophenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S,6S)-6-ethylpiperidin-3-yl]ethanone;2-[5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 159207451
2-[5-chloro-4-[3-[[(3S)-oxan-3-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 158548925
2-[5-chloro-4-(6-morpholin-4-yl-2-pyridinyl)-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284665
2-[5-chloro-4-[3-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 157171682
2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 58284766
2-[5-chloro-4-[6-[[(2S)-6,6-dimethyl-1,4-dioxan-2-yl]methylamino]-5-fluoropyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 161170487
2-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
CID 159699648
N-[5-chloro-4-[4-[(4-methyloxan-4-yl)methylamino]pyrimidin-2-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 123465542

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The IUPAC name of 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 161445456) is 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.
What is the SMILES notation for 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The canonical SMILES for 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is COC1(CNc2cnc(Cl)c(-c3cc(CC(=O)[C@@H]4CCCNC4)ncc3Cl)n2)CCOCC1.
What is the InChIKey of 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
The InChIKey is VZVGCOVEZNONOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3/c1-32-23(4-7-33-8-5-23)14-29-20-13-28-22(25)21(30-20)17-9-16(27-12-18(17)24)10-19(31)15-3-2-6-26-11-15/h9,12-13,15,26H,2-8,10-11,14H2,1H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?
2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 494.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[3-chloro-6-[(4-methoxyoxan-4-yl)methylamino]pyrazin-2-yl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 161445456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).