(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

C26H39N9O3 — CID 156813241

IUPAC(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cnc(CN4C[C@@H]5CC4CN5CCO)cc3OC)c12
InChIInChI=1S/C26H39N9O3/c1-3-4-18(5-7-36)30-25-24-22(31-26(27)32-25)12-29-35(24)13-17-11-28-19(9-23(17)38-2)14-34-16-20-10-21(34)15-33(20)6-8-37/h9,11-12,18,20-21,36-37H,3-8,10,13-16H2,1-2H3,(H3,27,30,31,32)/t18-,20-,21?/m0/s1
InChIKeyMVKPHBCSIFENOO-WZENJKSDSA-N
MW525.66 g/mol
LogP1.07
Rot. Bonds13

About (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

(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 (PubChem CID 156813241) has the molecular formula C26H39N9O3 and a molecular weight of 525.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156813241
Molecular FormulaC26H39N9O3
Molecular Weight525.66 g/mol
Exact Mass525.32
IUPAC Name(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cnc(CN4C[C@@H]5CC4CN5CCO)cc3OC)c12
InChIInChI=1S/C26H39N9O3/c1-3-4-18(5-7-36)30-25-24-22(31-26(27)32-25)12-29-35(24)13-17-11-28-19(9-23(17)38-2)14-34-16-20-10-21(34)15-33(20)6-8-37/h9,11-12,18,20-21,36-37H,3-8,10,13-16H2,1-2H3,(H3,27,30,31,32)/t18-,20-,21?/m0/s1
InChIKeyMVKPHBCSIFENOO-WZENJKSDSA-N
XLogP1.07
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

[(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
methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370780
(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-[(3-methoxy-5-piperazin-1-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370878
(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-[[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
(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
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-[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
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
[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
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cnc(CN4C[C@@H]5CC4CN5CCO)cc3OC)c12.
What is the InChIKey of (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?
The InChIKey is MVKPHBCSIFENOO-WZENJKSDSA-N. The full InChI is InChI=1S/C26H39N9O3/c1-3-4-18(5-7-36)30-25-24-22(31-26(27)32-25)12-29-35(24)13-17-11-28-19(9-23(17)38-2)14-34-16-20-10-21(34)15-33(20)6-8-37/h9,11-12,18,20-21,36-37H,3-8,10,13-16H2,1-2H3,(H3,27,30,31,32)/t18-,20-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.66 g/mol, XLogP of 1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156813241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).