[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone

C20H27N9O2 — CID 122589761

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)C1
InChIInChI=1S/C20H27N9O2/c1-26(2)14-4-5-29(12-14)20(30)18-22-15-17(24-18)23-16(13-10-21-27(3)11-13)25-19(15)28-6-8-31-9-7-28/h10-11,14H,4-9,12H2,1-3H3,(H,22,23,24,25)/t14-/m0/s1
InChIKeyAJBJWKYNSGDTGY-AWEZNQCLSA-N
MW425.50 g/mol
LogP0.37
Rot. Bonds4

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone (PubChem CID 122589761) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
PubChem CID122589761
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)C1
InChIInChI=1S/C20H27N9O2/c1-26(2)14-4-5-29(12-14)20(30)18-22-15-17(24-18)23-16(13-10-21-27(3)11-13)25-19(15)28-6-8-31-9-7-28/h10-11,14H,4-9,12H2,1-3H3,(H,22,23,24,25)/t14-/m0/s1
InChIKeyAJBJWKYNSGDTGY-AWEZNQCLSA-N
XLogP0.37
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 134519452
(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one
CID 134519632
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519691
8-[1-(4-morpholin-4-ylbut-2-ynyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 137639632
N-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-2-amine
CID 162658440
(2R)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 134519449
(R)-(4-(8-(1-(4-Chloro-1H-pyrazol-1-yl)cyclopropyl)-9H-purin-2-yl)morpholin-2-yl)(pyrrolidin-1-yl)methanone
CID 89853603
{2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-6-(morpholin-4-yl)-9H-purin-8-yl}[4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 122589727
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl](piperazin-1-yl)methanone
CID 122589723
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl](2-oxa-7-azaspiro[3.5]non-7-yl)methanone
CID 122589724
2-Methyl-2-(4-{[2-(1-methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperazin-1-yl)propanamide
CID 122589730
[4-(Dimethylamino)piperidin-1-yl][9-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]methanone
CID 122589731

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone (CID 122589761) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The InChIKey is AJBJWKYNSGDTGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-26(2)14-4-5-29(12-14)20(30)18-22-15-17(24-18)23-16(13-10-21-27(3)11-13)25-19(15)28-6-8-31-9-7-28/h10-11,14H,4-9,12H2,1-3H3,(H,22,23,24,25)/t14-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone has a molecular weight of 425.50 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone is sourced from PubChem (CID 122589761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).