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

C47H64N22O3 — CID 141253942

IUPACbis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C47H64N22O3/c1-60-11-13-66(35(27-60)62-7-3-33(4-8-62)68-29-54-39-37(31-23-50-43(48)51-24-31)56-45(58-41(39)68)64-15-19-71-20-16-64)47(70)67-14-12-61(2)28-36(67)63-9-5-34(6-10-63)69-30-55-40-38(32-25-52-44(49)53-26-32)57-46(59-42(40)69)65-17-21-72-22-18-65/h23-26,29-30,33-36H,3-22,27-28H2,1-2H3,(H2,48,50,51)(H2,49,52,53)
InChIKeyHATCDDXVDHKUTL-UHFFFAOYSA-N
MW985.18 g/mol
LogP0.96
Rot. Bonds8

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

bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone (PubChem CID 141253942) has the molecular formula C47H64N22O3 and a molecular weight of 985.18 g/mol. Its IUPAC name is bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
PubChem CID141253942
Molecular FormulaC47H64N22O3
Molecular Weight985.18 g/mol
Exact Mass984.55
IUPAC Namebis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C1
InChIInChI=1S/C47H64N22O3/c1-60-11-13-66(35(27-60)62-7-3-33(4-8-62)68-29-54-39-37(31-23-50-43(48)51-24-31)56-45(58-41(39)68)64-15-19-71-20-16-64)47(70)67-14-12-61(2)28-36(67)63-9-5-34(6-10-63)69-30-55-40-38(32-25-52-44(49)53-26-32)57-46(59-42(40)69)65-17-21-72-22-18-65/h23-26,29-30,33-36H,3-22,27-28H2,1-2H3,(H2,48,50,51)(H2,49,52,53)
InChIKeyHATCDDXVDHKUTL-UHFFFAOYSA-N
XLogP0.96
TPSA252.25 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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Related Compounds

Vs-5584
CID 46912230
2-amino-1-[(3S)-3-{4-(2-aminopyrimidin-5-yl)-2[(3S)-3-methylmorpholin-4-yl]-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436034
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436155
1-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]ethanone
CID 118436386
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118444228
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-carboxamide
CID 118444231
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
CID 118444396
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 118444399
3-[7-(2-Morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 54766425
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
CID 118374505
6-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118374524

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The IUPAC name of bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone (CID 141253942) is bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)N2CCN(C)CC2N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C(N2CCC(n3cnc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)CC2)C1.
What is the InChIKey of bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
The InChIKey is HATCDDXVDHKUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N22O3/c1-60-11-13-66(35(27-60)62-7-3-33(4-8-62)68-29-54-39-37(31-23-50-43(48)51-24-31)56-45(58-41(39)68)64-15-19-71-20-16-64)47(70)67-14-12-61(2)28-36(67)63-9-5-34(6-10-63)69-30-55-40-38(32-25-52-44(49)53-26-32)57-46(59-42(40)69)65-17-21-72-22-18-65/h23-26,29-30,33-36H,3-22,27-28H2,1-2H3,(H2,48,50,51)(H2,49,52,53).
What are the key properties of bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone?
bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone has a molecular weight of 985.18 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 141253942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).