1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one

C22H28N10O3 — CID 122589759

IUPAC1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one
SMILESCN1CCN(C2CN(C(=O)c3nc4nc(-c5cnn(C)c5)nc(N5CCOCC5)c4[nH]3)C2)CC1=O
InChIInChI=1S/C22H28N10O3/c1-28-3-4-31(13-16(28)33)15-11-32(12-15)22(34)20-24-17-19(26-20)25-18(14-9-23-29(2)10-14)27-21(17)30-5-7-35-8-6-30/h9-10,15H,3-8,11-13H2,1-2H3,(H,24,25,26,27)
InChIKeyBGDPWMKMNJRQGV-UHFFFAOYSA-N
MW480.53 g/mol
LogP-0.81
Rot. Bonds4

About 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one

1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one (PubChem CID 122589759) has the molecular formula C22H28N10O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one
PubChem CID122589759
Molecular FormulaC22H28N10O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one
SMILESCN1CCN(C2CN(C(=O)c3nc4nc(-c5cnn(C)c5)nc(N5CCOCC5)c4[nH]3)C2)CC1=O
InChIInChI=1S/C22H28N10O3/c1-28-3-4-31(13-16(28)33)15-11-32(12-15)22(34)20-24-17-19(26-20)25-18(14-9-23-29(2)10-14)27-21(17)30-5-7-35-8-6-30/h9-10,15H,3-8,11-13H2,1-2H3,(H,24,25,26,27)
InChIKeyBGDPWMKMNJRQGV-UHFFFAOYSA-N
XLogP-0.81
TPSA128.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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
{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
{4-[cis-2,6-Dimethylmorpholin-4-yl]piperidin-1-yl}[6-(morpholin-4-yl)-2-(1H-pyrazol-4-yl)-9H-purin-8-yl]methanone
CID 122589735
[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methanone
CID 122589736
2-(4-{[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperazin-1-yl)-2-methylpropanamide
CID 122589738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one (CID 122589759) is 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one is CN1CCN(C2CN(C(=O)c3nc4nc(-c5cnn(C)c5)nc(N5CCOCC5)c4[nH]3)C2)CC1=O.
What is the InChIKey of 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one?
The InChIKey is BGDPWMKMNJRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O3/c1-28-3-4-31(13-16(28)33)15-11-32(12-15)22(34)20-24-17-19(26-20)25-18(14-9-23-29(2)10-14)27-21(17)30-5-7-35-8-6-30/h9-10,15H,3-8,11-13H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one?
1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 480.53 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 122589759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).