(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

C20H28N6O2 — CID 137029468

IUPAC(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1C
InChIInChI=1S/C20H28N6O2/c1-12(2)18(21)20(28)26-9-8-25(11-13(26)3)16-10-15(23-24-19(16)22)14-6-4-5-7-17(14)27/h4-7,10,12-13,18,27H,8-9,11,21H2,1-3H3,(H2,22,24)/t13?,18-/m0/s1
InChIKeyLQNRGUWFGCXMHB-UWBLVGDVSA-N
MW384.48 g/mol
LogP1.45
Rot. Bonds4

About (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 137029468) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID137029468
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1C
InChIInChI=1S/C20H28N6O2/c1-12(2)18(21)20(28)26-9-8-25(11-13(26)3)16-10-15(23-24-19(16)22)14-6-4-5-7-17(14)27/h4-7,10,12-13,18,27H,8-9,11,21H2,1-3H3,(H2,22,24)/t13?,18-/m0/s1
InChIKeyLQNRGUWFGCXMHB-UWBLVGDVSA-N
XLogP1.45
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 137029468) is (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1C.
What is the InChIKey of (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LQNRGUWFGCXMHB-UWBLVGDVSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12(2)18(21)20(28)26-9-8-25(11-13(26)3)16-10-15(23-24-19(16)22)14-6-4-5-7-17(14)27/h4-7,10,12-13,18,27H,8-9,11,21H2,1-3H3,(H2,22,24)/t13?,18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 384.48 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 137029468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).