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

C21H31N7O3 — CID 168839115

IUPAC(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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([C@H](C)N)cc3OC)nc12
InChIInChI=1S/C21H31N7O3/c1-5-6-14(11-29)24-20-19-16(25-21(23)26-20)10-28(27-19)9-15-17(30-3)7-13(12(2)22)8-18(15)31-4/h7-8,10,12,14,29H,5-6,9,11,22H2,1-4H3,(H3,23,24,25,26)/t12-,14-/m0/s1
InChIKeyZNJPFDLHYHANRZ-JSGCOSHPSA-N
MW429.53 g/mol
LogP2.07
Rot. Bonds10

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

(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol (PubChem CID 168839115) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
PubChem CID168839115
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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([C@H](C)N)cc3OC)nc12
InChIInChI=1S/C21H31N7O3/c1-5-6-14(11-29)24-20-19-16(25-21(23)26-20)10-28(27-19)9-15-17(30-3)7-13(12(2)22)8-18(15)31-4/h7-8,10,12,14,29H,5-6,9,11,22H2,1-4H3,(H3,23,24,25,26)/t12-,14-/m0/s1
InChIKeyZNJPFDLHYHANRZ-JSGCOSHPSA-N
XLogP2.07
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839341
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-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
1-[[5-amino-2-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]propan-2-ol
CID 168839053
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
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-6-methylpyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 122585046
(2S)-2-[(2-amino-6-chloro-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 122598706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol (CID 168839115) is (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-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([C@H](C)N)cc3OC)nc12.
What is the InChIKey of (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
The InChIKey is ZNJPFDLHYHANRZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-5-6-14(11-29)24-20-19-16(25-21(23)26-20)10-28(27-19)9-15-17(30-3)7-13(12(2)22)8-18(15)31-4/h7-8,10,12,14,29H,5-6,9,11,22H2,1-4H3,(H3,23,24,25,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol?
(2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol has a molecular weight of 429.53 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-amino-2-[[4-[(1S)-1-aminoethyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 168839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).