5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine

C34H41N17O2 — CID 143785501

IUPAC5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
SMILESCCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H41N17O2/c1-2-23(50-19-42-27-25(21-13-37-31(35)38-14-21)44-33(46-29(27)50)48-5-9-52-10-6-48)18-41-32-39-15-22(16-40-32)26-28-30(51(20-43-28)24-3-4-36-17-24)47-34(45-26)49-7-11-53-12-8-49/h13-16,19-20,23-24,36H,2-12,17-18H2,1H3,(H2,35,37,38)(H,39,40,41)
InChIKeyJHJWCGPFZULLCY-UHFFFAOYSA-N
MW719.82 g/mol
LogP1.73
Rot. Bonds10

About 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine

5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine (PubChem CID 143785501) has the molecular formula C34H41N17O2 and a molecular weight of 719.82 g/mol. Its IUPAC name is 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
PubChem CID143785501
Molecular FormulaC34H41N17O2
Molecular Weight719.82 g/mol
Exact Mass719.36
IUPAC Name5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
SMILESCCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H41N17O2/c1-2-23(50-19-42-27-25(21-13-37-31(35)38-14-21)44-33(46-29(27)50)48-5-9-52-10-6-48)18-41-32-39-15-22(16-40-32)26-28-30(51(20-43-28)24-3-4-36-17-24)47-34(45-26)49-7-11-53-12-8-49/h13-16,19-20,23-24,36H,2-12,17-18H2,1H3,(H2,35,37,38)(H,39,40,41)
InChIKeyJHJWCGPFZULLCY-UHFFFAOYSA-N
XLogP1.73
TPSA213.78 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Vs-5584
CID 46912230
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
9-cyclopentyl-2-morpholin-4-yl-N-(6-morpholin-4-yl-3-pyridinyl)purin-6-amine
CID 142432636
5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[(3R)-3-methylpyrrolidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436061
5-[7-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436071
5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[(3S)-3-methylpyrrolidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118436288
5-[2-morpholin-4-yl-7-[(3S)-pyrrolidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 162647172
8-(oxan-4-yl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299630
8-cyclopentyl-N-[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299693
2-[[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]-methylamino]ethanol
CID 58299705
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299724
Ethyl (4-((6-((9-cyclopentyl-9 H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)methyl)-1-piperazinyl)acetate
CID 58299758

Frequently Asked Questions

What is the IUPAC name of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine (CID 143785501) is 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine is CCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine?
The InChIKey is JHJWCGPFZULLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N17O2/c1-2-23(50-19-42-27-25(21-13-37-31(35)38-14-21)44-33(46-29(27)50)48-5-9-52-10-6-48)18-41-32-39-15-22(16-40-32)26-28-30(51(20-43-28)24-3-4-36-17-24)47-34(45-26)49-7-11-53-12-8-49/h13-16,19-20,23-24,36H,2-12,17-18H2,1H3,(H2,35,37,38)(H,39,40,41).
What are the key properties of 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine?
5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine has a molecular weight of 719.82 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 143785501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).