[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

C25H30N8O3 — CID 170154952

IUPAC[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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CC(O)C4)c4cccnc34)c12
InChIInChI=1S/C25H30N8O3/c1-2-4-16(8-10-34)29-23-22-20(30-25(26)31-23)11-28-33(22)12-15-6-7-19(18-5-3-9-27-21(15)18)24(36)32-13-17(35)14-32/h3,5-7,9,11,16-17,34-35H,2,4,8,10,12-14H2,1H3,(H3,26,29,30,31)/t16-/m0/s1
InChIKeyPAKJQORVPXDZDN-INIZCTEOSA-N
MW490.57 g/mol
LogP1.78
Rot. Bonds9

About [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

[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 (PubChem CID 170154952) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID170154952
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name[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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CC(O)C4)c4cccnc34)c12
InChIInChI=1S/C25H30N8O3/c1-2-4-16(8-10-34)29-23-22-20(30-25(26)31-23)11-28-33(22)12-15-6-7-19(18-5-3-9-27-21(15)18)24(36)32-13-17(35)14-32/h3,5-7,9,11,16-17,34-35H,2,4,8,10,12-14H2,1H3,(H3,26,29,30,31)/t16-/m0/s1
InChIKeyPAKJQORVPXDZDN-INIZCTEOSA-N
XLogP1.78
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 170154939
[8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 170171736
[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 170171733
8-[[5-amino-7-(1-hydroxyhexan-3-ylamino)-3-methylpyrazolo[4,5-d]pyrimidin-1-yl]methyl]-N-(1-methylpiperidin-4-yl)quinoline-5-carboxamide
CID 170154643
[(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
(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
(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
(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-[[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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CC(O)C4)c4cccnc34)c12.
What is the InChIKey of [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?
The InChIKey is PAKJQORVPXDZDN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-2-4-16(8-10-34)29-23-22-20(30-25(26)31-23)11-28-33(22)12-15-6-7-19(18-5-3-9-27-21(15)18)24(36)32-13-17(35)14-32/h3,5-7,9,11,16-17,34-35H,2,4,8,10,12-14H2,1H3,(H3,26,29,30,31)/t16-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 490.57 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 170154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).