(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol

C24H38N8O3 — CID 168839341

IUPAC(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCCN)cc3OC)nc12
InChIInChI=1S/C24H38N8O3/c1-5-7-17(15-33)27-23-22-19(28-24(26)29-23)14-32(30-22)13-18-20(34-3)10-16(11-21(18)35-4)12-31(2)9-6-8-25/h10-11,14,17,33H,5-9,12-13,15,25H2,1-4H3,(H3,26,27,28,29)/t17-/m0/s1
InChIKeyFJUXGSZFJQTLHM-KRWDZBQOSA-N
MW486.62 g/mol
LogP1.83
Rot. Bonds14

About (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol

(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol (PubChem CID 168839341) has the molecular formula C24H38N8O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
PubChem CID168839341
Molecular FormulaC24H38N8O3
Molecular Weight486.62 g/mol
Exact Mass486.31
IUPAC Name(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCCN)cc3OC)nc12
InChIInChI=1S/C24H38N8O3/c1-5-7-17(15-33)27-23-22-19(28-24(26)29-23)14-32(30-22)13-18-20(34-3)10-16(11-21(18)35-4)12-31(2)9-6-8-25/h10-11,14,17,33H,5-9,12-13,15,25H2,1-4H3,(H3,26,27,28,29)/t17-/m0/s1
InChIKeyFJUXGSZFJQTLHM-KRWDZBQOSA-N
XLogP1.83
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol with MolForge

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Related Compounds

(2S)-2-[[5-amino-2-[[4-[[2-aminoethyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839338
(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839115
1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one
CID 172523127
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
2-[(2,6-dimethoxyphenyl)methyl]-7-N-pentan-2-ylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839301
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
1-[[5-amino-2-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]propan-2-ol
CID 168839053
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
The IUPAC name of (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol (CID 168839341) is (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol.
What is the SMILES notation for (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
The canonical SMILES for (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol is CCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCCN)cc3OC)nc12.
What is the InChIKey of (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
The InChIKey is FJUXGSZFJQTLHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H38N8O3/c1-5-7-17(15-33)27-23-22-19(28-24(26)29-23)14-32(30-22)13-18-20(34-3)10-16(11-21(18)35-4)12-31(2)9-6-8-25/h10-11,14,17,33H,5-9,12-13,15,25H2,1-4H3,(H3,26,27,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol has a molecular weight of 486.62 g/mol, XLogP of 1.83, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 168839341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).