3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide

C23H24ClN5O2 — CID 136653622

IUPAC3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(CNc3cncc(-c4ccc(O)cc4)n3)c(Cl)c2)C1
InChIInChI=1S/C23H24ClN5O2/c1-29-9-8-18(14-29)27-23(31)16-2-3-17(20(24)10-16)11-26-22-13-25-12-21(28-22)15-4-6-19(30)7-5-15/h2-7,10,12-13,18,30H,8-9,11,14H2,1H3,(H,26,28)(H,27,31)
InChIKeyJWDUEVDTZUIBMC-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.55
Rot. Bonds6

About 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide

3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 136653622) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID136653622
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(CNc3cncc(-c4ccc(O)cc4)n3)c(Cl)c2)C1
InChIInChI=1S/C23H24ClN5O2/c1-29-9-8-18(14-29)27-23(31)16-2-3-17(20(24)10-16)11-26-22-13-25-12-21(28-22)15-4-6-19(30)7-5-15/h2-7,10,12-13,18,30H,8-9,11,14H2,1H3,(H,26,28)(H,27,31)
InChIKeyJWDUEVDTZUIBMC-UHFFFAOYSA-N
XLogP3.55
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide (CID 136653622) is 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(NC(=O)c2ccc(CNc3cncc(-c4ccc(O)cc4)n3)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is JWDUEVDTZUIBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-29-9-8-18(14-29)27-23(31)16-2-3-17(20(24)10-16)11-26-22-13-25-12-21(28-22)15-4-6-19(30)7-5-15/h2-7,10,12-13,18,30H,8-9,11,14H2,1H3,(H,26,28)(H,27,31).
What are the key properties of 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide?
3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 437.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[6-(4-hydroxyphenyl)pyrazin-2-yl]amino]methyl]-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 136653622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).