N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride

C22H34ClN7O2 — CID 134539331

IUPACN-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CCCCC3NC=O)c2n1.Cl
InChIInChI=1S/C22H33N7O2.ClH/c1-2-3-13-31-22-27-19-16(17(14-23)26-20(19)21(24)28-22)9-5-4-7-11-29-12-8-6-10-18(29)25-15-30;/h15,18,26H,2-13H2,1H3,(H,25,30)(H2,24,27,28);1H
InChIKeyWPXPSZKXHMHYEL-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.28
Rot. Bonds12

About N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride

N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride (PubChem CID 134539331) has the molecular formula C22H34ClN7O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
PubChem CID134539331
Molecular FormulaC22H34ClN7O2
Molecular Weight464.01 g/mol
Exact Mass463.25
IUPAC NameN-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride
SMILESCCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CCCCC3NC=O)c2n1.Cl
InChIInChI=1S/C22H33N7O2.ClH/c1-2-3-13-31-22-27-19-16(17(14-23)26-20(19)21(24)28-22)9-5-4-7-11-29-12-8-6-10-18(29)25-15-30;/h15,18,26H,2-13H2,1H3,(H,25,30)(H2,24,27,28);1H
InChIKeyWPXPSZKXHMHYEL-UHFFFAOYSA-N
XLogP3.28
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 121463477
4-amino-2-butoxy-7-[3-hydroxy-3-(1-methylpiperidin-4-yl)propyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 140874913
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
6-amino-2-butoxy-9-[3-[1-(2-methylpropyl)piperidin-2-yl]propyl]-7H-purin-8-one
CID 67233134
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 163611164
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
6-amino-2-butoxy-9-[3-[1-(3-methylbutyl)piperidin-3-yl]propyl]-7H-purin-8-one
CID 67234171
4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
6-amino-2-butoxy-9-[2-(oxolan-2-ylmethoxy)ethyl]-7H-purin-8-one
CID 68610854

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The IUPAC name of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride (CID 134539331) is N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride.
What is the SMILES notation for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The canonical SMILES for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride is CCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CCCCC3NC=O)c2n1.Cl.
What is the InChIKey of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
The InChIKey is WPXPSZKXHMHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2.ClH/c1-2-3-13-31-22-27-19-16(17(14-23)26-20(19)21(24)28-22)9-5-4-7-11-29-12-8-6-10-18(29)25-15-30;/h15,18,26H,2-13H2,1H3,(H,25,30)(H2,24,27,28);1H.
What are the key properties of N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride?
N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride has a molecular weight of 464.01 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-amino-2-butoxy-6-cyano-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pentyl]piperidin-2-yl]formamide;hydrochloride is sourced from PubChem (CID 134539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).