[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C27H29Cl2N5O2 — CID 46880843

IUPAC[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H29Cl2N5O2/c28-22-6-3-7-23(29)21(22)17-36-26-25(30)31-15-24(32-26)18-8-10-19(11-9-18)27(35)34-14-4-5-20(34)16-33-12-1-2-13-33/h3,6-11,15,20H,1-2,4-5,12-14,16-17H2,(H2,30,31)/t20-/m0/s1
InChIKeyDUKXMVRXTBCVNH-FQEVSTJZSA-N
MW526.47 g/mol
LogP5.31
Rot. Bonds7

About [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 46880843) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID46880843
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C27H29Cl2N5O2/c28-22-6-3-7-23(29)21(22)17-36-26-25(30)31-15-24(32-26)18-8-10-19(11-9-18)27(35)34-14-4-5-20(34)16-33-12-1-2-13-33/h3,6-11,15,20H,1-2,4-5,12-14,16-17H2,(H2,30,31)/t20-/m0/s1
InChIKeyDUKXMVRXTBCVNH-FQEVSTJZSA-N
XLogP5.31
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 46880843) is [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)nc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DUKXMVRXTBCVNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c28-22-6-3-7-23(29)21(22)17-36-26-25(30)31-15-24(32-26)18-8-10-19(11-9-18)27(35)34-14-4-5-20(34)16-33-12-1-2-13-33/h3,6-11,15,20H,1-2,4-5,12-14,16-17H2,(H2,30,31)/t20-/m0/s1.
What are the key properties of [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 526.47 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[(2,6-dichlorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46880843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).