(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

C22H33N9O2 — CID 165370878

IUPAC(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(N4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H33N9O2/c1-3-4-15(5-10-32)27-21-20-17(28-22(23)29-21)13-26-31(20)14-18-19(33-2)11-16(12-25-18)30-8-6-24-7-9-30/h11-13,15,24,32H,3-10,14H2,1-2H3,(H3,23,27,28,29)/t15-/m0/s1
InChIKeyFHOQHCTYEQATFV-HNNXBMFYSA-N
MW455.57 g/mol
LogP1.23
Rot. Bonds10

About (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

(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 (PubChem CID 165370878) has the molecular formula C22H33N9O2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165370878
Molecular FormulaC22H33N9O2
Molecular Weight455.57 g/mol
Exact Mass455.28
IUPAC Name(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
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(N4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H33N9O2/c1-3-4-15(5-10-32)27-21-20-17(28-22(23)29-21)13-26-31(20)14-18-19(33-2)11-16(12-25-18)30-8-6-24-7-9-30/h11-13,15,24,32H,3-10,14H2,1-2H3,(H3,23,27,28,29)/t15-/m0/s1
InChIKeyFHOQHCTYEQATFV-HNNXBMFYSA-N
XLogP1.23
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
[(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)-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)-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
(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
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
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(N4CCNCC4)cc3OC)c12.
What is the InChIKey of (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?
The InChIKey is FHOQHCTYEQATFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H33N9O2/c1-3-4-15(5-10-32)27-21-20-17(28-22(23)29-21)13-26-31(20)14-18-19(33-2)11-16(12-25-18)30-8-6-24-7-9-30/h11-13,15,24,32H,3-10,14H2,1-2H3,(H3,23,27,28,29)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.57 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165370878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).