[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen

C21H33N5O2 — CID 162035527

IUPAC[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCNCC3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25N5O2.4H2/c1-21(2,28)8-7-15-13-16(20(22)24-14-15)19(27)17-5-3-6-18(25-17)26-11-4-9-23-10-12-26;;;;/h3,5-6,13-14,23,28H,4,9-12H2,1-2H3,(H2,22,24);4*1H
InChIKeyYWPBOGADACIKGX-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.20
Rot. Bonds3

About [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen

[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 162035527) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
PubChem CID162035527
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCNCC3)n2)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H25N5O2.4H2/c1-21(2,28)8-7-15-13-16(20(22)24-14-15)19(27)17-5-3-6-18(25-17)26-11-4-9-23-10-12-26;;;;/h3,5-6,13-14,23,28H,4,9-12H2,1-2H3,(H2,22,24);4*1H
InChIKeyYWPBOGADACIKGX-UHFFFAOYSA-N
XLogP2.20
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen (CID 162035527) is [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen is CC(C)(O)C#Cc1cnc(N)c(C(=O)c2cccc(N3CCCNCC3)n2)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is YWPBOGADACIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.4H2/c1-21(2,28)8-7-15-13-16(20(22)24-14-15)19(27)17-5-3-6-18(25-17)26-11-4-9-23-10-12-26;;;;/h3,5-6,13-14,23,28H,4,9-12H2,1-2H3,(H2,22,24);4*1H.
What are the key properties of [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen?
[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 387.53 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 162035527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).