bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone

C45H60N22O3 — CID 141253943

IUPACbis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C1
InChIInChI=1S/C45H60N22O3/c1-58-7-9-64(33(25-58)62-5-3-31(23-62)66-27-52-37-35(29-19-48-41(46)49-20-29)54-43(56-39(37)66)60-11-15-69-16-12-60)45(68)65-10-8-59(2)26-34(65)63-6-4-32(24-63)67-28-53-38-36(30-21-50-42(47)51-22-30)55-44(57-40(38)67)61-13-17-70-18-14-61/h19-22,27-28,31-34H,3-18,23-26H2,1-2H3,(H2,46,48,49)(H2,47,50,51)
InChIKeyMWTLCMJQVFNHAR-UHFFFAOYSA-N
MW957.13 g/mol
LogP0.18
Rot. Bonds8

About bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone

bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone (PubChem CID 141253943) has the molecular formula C45H60N22O3 and a molecular weight of 957.13 g/mol. Its IUPAC name is bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
PubChem CID141253943
Molecular FormulaC45H60N22O3
Molecular Weight957.13 g/mol
Exact Mass956.52
IUPAC Namebis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C1
InChIInChI=1S/C45H60N22O3/c1-58-7-9-64(33(25-58)62-5-3-31(23-62)66-27-52-37-35(29-19-48-41(46)49-20-29)54-43(56-39(37)66)60-11-15-69-16-12-60)45(68)65-10-8-59(2)26-34(65)63-6-4-32(24-63)67-28-53-38-36(30-21-50-42(47)51-22-30)55-44(57-40(38)67)61-13-17-70-18-14-61/h19-22,27-28,31-34H,3-18,23-26H2,1-2H3,(H2,46,48,49)(H2,47,50,51)
InChIKeyMWTLCMJQVFNHAR-UHFFFAOYSA-N
XLogP0.18
TPSA252.25 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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Related Compounds

Vs-5584
CID 46912230
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
US10131675, Example 48
CID 122536075
5-[2-Morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine
CID 58285297
tert-butyl (1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 132077150
Ethane;3-(2-piperazin-1-ylpyrimidin-4-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine;3-(2-piperidin-1-ylpyrimidin-4-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine;4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]morpholine
CID 157063868
2-Amino-5-(4-cyclopropyl-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyridine-3-carbonitrile;5-[4-(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 158476402
5-(2-Morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 160925160
Ethane;3-(4-piperazin-1-ylpyrimidin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine;3-(4-piperidin-1-ylpyrimidin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine;4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]morpholine
CID 161439891
1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 162558833
1-[2-[6-[2-[Di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079159
1-[3-[[2-(6-Morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117079919

Frequently Asked Questions

What is the IUPAC name of bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone (CID 141253943) is bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)C1.
What is the InChIKey of bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is MWTLCMJQVFNHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N22O3/c1-58-7-9-64(33(25-58)62-5-3-31(23-62)66-27-52-37-35(29-19-48-41(46)49-20-29)54-43(56-39(37)66)60-11-15-69-16-12-60)45(68)65-10-8-59(2)26-34(65)63-6-4-32(24-63)67-28-53-38-36(30-21-50-42(47)51-22-30)55-44(57-40(38)67)61-13-17-70-18-14-61/h19-22,27-28,31-34H,3-18,23-26H2,1-2H3,(H2,46,48,49)(H2,47,50,51).
What are the key properties of bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone?
bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 957.13 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 141253943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).