3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol

C22H22N6O2 — CID 130247341

IUPAC3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cccc(-c2ccc3cnn(-c4cncc(CO)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H22N6O2/c23-22(15-6-17(30)7-15)19-3-1-2-18(27-19)13-4-5-14-9-25-28(20(14)8-13)21-11-24-10-16(12-29)26-21/h1-5,8-11,15,17,22,29-30H,6-7,12,23H2/t15?,17?,22-/m0/s1
InChIKeyWGTXUQYJRSWRQA-DDRXVLGJSA-N
MW402.46 g/mol
LogP2.14
Rot. Bonds5

About 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol

3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol (PubChem CID 130247341) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol
PubChem CID130247341
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol
SMILESN[C@H](c1cccc(-c2ccc3cnn(-c4cncc(CO)n4)c3c2)n1)C1CC(O)C1
InChIInChI=1S/C22H22N6O2/c23-22(15-6-17(30)7-15)19-3-1-2-18(27-19)13-4-5-14-9-25-28(20(14)8-13)21-11-24-10-16(12-29)26-21/h1-5,8-11,15,17,22,29-30H,6-7,12,23H2/t15?,17?,22-/m0/s1
InChIKeyWGTXUQYJRSWRQA-DDRXVLGJSA-N
XLogP2.14
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol (CID 130247341) is 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol is N[C@H](c1cccc(-c2ccc3cnn(-c4cncc(CO)n4)c3c2)n1)C1CC(O)C1.
What is the InChIKey of 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol?
The InChIKey is WGTXUQYJRSWRQA-DDRXVLGJSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-22(15-6-17(30)7-15)19-3-1-2-18(27-19)13-4-5-14-9-25-28(20(14)8-13)21-11-24-10-16(12-29)26-21/h1-5,8-11,15,17,22,29-30H,6-7,12,23H2/t15?,17?,22-/m0/s1.
What are the key properties of 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol?
3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol has a molecular weight of 402.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[6-[1-[6-(hydroxymethyl)pyrazin-2-yl]indazol-6-yl]-2-pyridinyl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 130247341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).