(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

C23H36N8O3 — CID 168839338

IUPAC(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
SMILESCCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCN)cc3OC)nc12
InChIInChI=1S/C23H36N8O3/c1-5-6-16(14-32)26-22-21-18(27-23(25)28-22)13-31(29-21)12-17-19(33-3)9-15(10-20(17)34-4)11-30(2)8-7-24/h9-10,13,16,32H,5-8,11-12,14,24H2,1-4H3,(H3,25,26,27,28)/t16-/m0/s1
InChIKeyUISBJEKCDDBMJJ-INIZCTEOSA-N
MW472.59 g/mol
LogP1.44
Rot. Bonds13

About (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

(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 (PubChem CID 168839338) has the molecular formula C23H36N8O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168839338
Molecular FormulaC23H36N8O3
Molecular Weight472.59 g/mol
Exact Mass472.29
IUPAC Name(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
SMILESCCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCN)cc3OC)nc12
InChIInChI=1S/C23H36N8O3/c1-5-6-16(14-32)26-22-21-18(27-23(25)28-22)13-31(29-21)12-17-19(33-3)9-15(10-20(17)34-4)11-30(2)8-7-24/h9-10,13,16,32H,5-8,11-12,14,24H2,1-4H3,(H3,25,26,27,28)/t16-/m0/s1
InChIKeyUISBJEKCDDBMJJ-INIZCTEOSA-N
XLogP1.44
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(2,6-dimethoxyphenyl)methyl]-7-N-pentan-2-ylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839301
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
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
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](CO)Nc1nc(N)nc2cn(Cc3c(OC)cc(CN(C)CCN)cc3OC)nc12.
What is the InChIKey of (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?
The InChIKey is UISBJEKCDDBMJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H36N8O3/c1-5-6-16(14-32)26-22-21-18(27-23(25)28-22)13-31(29-21)12-17-19(33-3)9-15(10-20(17)34-4)11-30(2)8-7-24/h9-10,13,16,32H,5-8,11-12,14,24H2,1-4H3,(H3,25,26,27,28)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.59 g/mol, XLogP of 1.44, 13 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-[[2-aminoethyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 168839338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).