5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C20H26N6O — CID 162353695

IUPAC5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CNC4CC4)cc3)c2n1
InChIInChI=1S/C20H26N6O/c1-2-3-10-27-20-23-17-16(25-26-18(17)19(21)24-20)11-13-4-6-14(7-5-13)12-22-15-8-9-15/h4-7,15,22H,2-3,8-12H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyBMNVBNAUHKPEST-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.96
Rot. Bonds9

About 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 162353695) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID162353695
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CNC4CC4)cc3)c2n1
InChIInChI=1S/C20H26N6O/c1-2-3-10-27-20-23-17-16(25-26-18(17)19(21)24-20)11-13-4-6-14(7-5-13)12-22-15-8-9-15/h4-7,15,22H,2-3,8-12H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyBMNVBNAUHKPEST-UHFFFAOYSA-N
XLogP2.96
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
CID 162353730
5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353727
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
CID 162353687
N-[(4-butoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63453718
N-[(4-butylphenyl)methyl]cyclobutanamine
CID 98783334
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
N-[[4-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]cyclopropanamine
CID 62417571
N-[(4-butoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 61462393
N-[(4-butylphenyl)methyl]cyclohexanamine
CID 70837938
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 162353695) is 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is CCCCOc1nc(N)c2n[nH]c(Cc3ccc(CNC4CC4)cc3)c2n1.
What is the InChIKey of 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is BMNVBNAUHKPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-3-10-27-20-23-17-16(25-26-18(17)19(21)24-20)11-13-4-6-14(7-5-13)12-22-15-8-9-15/h4-7,15,22H,2-3,8-12H2,1H3,(H,25,26)(H2,21,23,24).
What are the key properties of 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 366.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 162353695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).