(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol

C24H34FN7O3 — CID 166696201

IUPAC(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN4CC[C@H](O)C4)c(F)cc3OC)c12
InChIInChI=1S/C24H34FN7O3/c1-3-4-17(6-8-33)28-23-22-20(29-24(26)30-23)11-27-32(22)13-16-9-15(19(25)10-21(16)35-2)12-31-7-5-18(34)14-31/h9-11,17-18,33-34H,3-8,12-14H2,1-2H3,(H3,26,28,29,30)/t17-,18-/m0/s1
InChIKeyFFODBGBGKSKRAH-ROUUACIJSA-N
MW487.58 g/mol
LogP2.13
Rot. Bonds11

About (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol

(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol (PubChem CID 166696201) has the molecular formula C24H34FN7O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol
PubChem CID166696201
Molecular FormulaC24H34FN7O3
Molecular Weight487.58 g/mol
Exact Mass487.27
IUPAC Name(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN4CC[C@H](O)C4)c(F)cc3OC)c12
InChIInChI=1S/C24H34FN7O3/c1-3-4-17(6-8-33)28-23-22-20(29-24(26)30-23)11-27-32(22)13-16-9-15(19(25)10-21(16)35-2)12-31-7-5-18(34)14-31/h9-11,17-18,33-34H,3-8,12-14H2,1-2H3,(H3,26,28,29,30)/t17-,18-/m0/s1
InChIKeyFFODBGBGKSKRAH-ROUUACIJSA-N
XLogP2.13
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R,4S)-4-[[3-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
CID 175878012
(3S)-3-[[5-amino-1-[[4-(3,4-dihydro-1H-2,6-naphthyridin-2-ylmethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 146328586
(3S)-3-[[5-amino-1-[[6-[[(4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-4-methoxy-3-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 156813241
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
3-[[5-amino-1-[[3-methoxy-6-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166695233
(3S)-3-[[5-amino-1-[(3-methoxy-5-piperazin-1-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370878
tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
CID 156813514
(3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166684861
[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 170154952
(3S)-3-[[5-amino-1-[[5-(7-azaspiro[3.5]non-2-en-2-yl)-3-methoxy-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370648
1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 166685008
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol (CID 166696201) is (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN4CC[C@H](O)C4)c(F)cc3OC)c12.
What is the InChIKey of (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol?
The InChIKey is FFODBGBGKSKRAH-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34FN7O3/c1-3-4-17(6-8-33)28-23-22-20(29-24(26)30-23)11-27-32(22)13-16-9-15(19(25)10-21(16)35-2)12-31-7-5-18(34)14-31/h9-11,17-18,33-34H,3-8,12-14H2,1-2H3,(H3,26,28,29,30)/t17-,18-/m0/s1.
What are the key properties of (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol?
(3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol has a molecular weight of 487.58 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-2-fluoro-4-methoxyphenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166696201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).