5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C23H33N7O2 — CID 162353727

IUPAC5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN[C@@H](C)C4)cc3OC)c2n1
InChIInChI=1S/C23H33N7O2/c1-4-5-10-32-23-26-20-18(28-29-21(20)22(24)27-23)12-17-7-6-16(11-19(17)31-3)14-30-9-8-25-15(2)13-30/h6-7,11,15,25H,4-5,8-10,12-14H2,1-3H3,(H,28,29)(H2,24,26,27)/t15-/m0/s1
InChIKeyDPNRJAUPTTUZJH-HNNXBMFYSA-N
MW439.56 g/mol
LogP2.51
Rot. Bonds9

About 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 162353727) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID162353727
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN[C@@H](C)C4)cc3OC)c2n1
InChIInChI=1S/C23H33N7O2/c1-4-5-10-32-23-26-20-18(28-29-21(20)22(24)27-23)12-17-7-6-16(11-19(17)31-3)14-30-9-8-25-15(2)13-30/h6-7,11,15,25H,4-5,8-10,12-14H2,1-3H3,(H,28,29)(H2,24,26,27)/t15-/m0/s1
InChIKeyDPNRJAUPTTUZJH-HNNXBMFYSA-N
XLogP2.51
TPSA114.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine with MolForge

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Related Compounds

(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
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
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353695
[7-amino-3-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-5-butoxypyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175174815
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 162353727) is 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is CCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN[C@@H](C)C4)cc3OC)c2n1.
What is the InChIKey of 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is DPNRJAUPTTUZJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-4-5-10-32-23-26-20-18(28-29-21(20)22(24)27-23)12-17-7-6-16(11-19(17)31-3)14-30-9-8-25-15(2)13-30/h6-7,11,15,25H,4-5,8-10,12-14H2,1-3H3,(H,28,29)(H2,24,26,27)/t15-/m0/s1.
What are the key properties of 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 439.56 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 162353727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).