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

C20H21N7O2 — CID 137029587

IUPAC[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)c1ccncn1
InChIInChI=1S/C20H21N7O2/c1-13-11-26(8-9-27(13)20(29)15-6-7-22-12-23-15)17-10-16(24-25-19(17)21)14-4-2-3-5-18(14)28/h2-7,10,12-13,28H,8-9,11H2,1H3,(H2,21,25)/t13-/m0/s1
InChIKeyQRHWPEWRCMJDHF-ZDUSSCGKSA-N
MW391.44 g/mol
LogP1.57
Rot. Bonds3

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

[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 137029587) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID137029587
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone
SMILESC[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)c1ccncn1
InChIInChI=1S/C20H21N7O2/c1-13-11-26(8-9-27(13)20(29)15-6-7-22-12-23-15)17-10-16(24-25-19(17)21)14-4-2-3-5-18(14)28/h2-7,10,12-13,28H,8-9,11H2,1H3,(H2,21,25)/t13-/m0/s1
InChIKeyQRHWPEWRCMJDHF-ZDUSSCGKSA-N
XLogP1.57
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10308614, Example 75
CID 137029374
[5-(4-Hydroxyphenyl)-1-phenylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 137647975
US10308614, Example 74
CID 137029377
US10308614, Example 43
CID 137029407
US10308614, Example 197
CID 137029445
US10308614, Example 93
CID 137029458
2-(6-Amino-5-(5-(pyridin-
CID 137029472
US10308614, Example 125
CID 137029481
US10308614, Example 135
CID 137029524
US10308614, Example 71
CID 137029531
US10308614, Example 69
CID 137029534
US10308614, Example 88
CID 137029542

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone (CID 137029587) is [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone is C[C@H]1CN(c2cc(-c3ccccc3O)nnc2N)CCN1C(=O)c1ccncn1.
What is the InChIKey of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is QRHWPEWRCMJDHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-11-26(8-9-27(13)20(29)15-6-7-22-12-23-15)17-10-16(24-25-19(17)21)14-4-2-3-5-18(14)28/h2-7,10,12-13,28H,8-9,11H2,1H3,(H2,21,25)/t13-/m0/s1.
What are the key properties of [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone?
[(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 391.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-methylpiperazin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 137029587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).