5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine

C35H42N16O4 — CID 143785491

IUPAC5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
SMILESCOCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H42N16O4/c1-21-25(16-37-32(36)43-21)27-29-31(47-35(45-27)49-6-11-54-12-7-49)51(20-42-29)24(17-52-2)15-40-33-38-13-22(14-39-33)26-28-30(50(19-41-28)23-3-8-55-18-23)46-34(44-26)48-4-9-53-10-5-48/h13-14,16,19-20,23-24H,3-12,15,17-18H2,1-2H3,(H2,36,37,43)(H,38,39,40)
InChIKeyBFNRXONIHGHCGL-UHFFFAOYSA-N
MW750.83 g/mol
LogP1.70
Rot. Bonds11

About 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine

5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine (PubChem CID 143785491) has the molecular formula C35H42N16O4 and a molecular weight of 750.83 g/mol. Its IUPAC name is 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
PubChem CID143785491
Molecular FormulaC35H42N16O4
Molecular Weight750.83 g/mol
Exact Mass750.36
IUPAC Name5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine
SMILESCOCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H42N16O4/c1-21-25(16-37-32(36)43-21)27-29-31(47-35(45-27)49-6-11-54-12-7-49)51(20-42-29)24(17-52-2)15-40-33-38-13-22(14-39-33)26-28-30(50(19-41-28)23-3-8-55-18-23)46-34(44-26)48-4-9-53-10-5-48/h13-14,16,19-20,23-24H,3-12,15,17-18H2,1-2H3,(H2,36,37,43)(H,38,39,40)
InChIKeyBFNRXONIHGHCGL-UHFFFAOYSA-N
XLogP1.70
TPSA220.21 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-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
(3R)-1-[6-[[8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
CID 58299671
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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The IUPAC name of 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine (CID 143785491) is 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The canonical SMILES for 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine is COCC(CNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOC2)cn1)n1cnc2c(-c3cnc(N)nc3C)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
The InChIKey is BFNRXONIHGHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N16O4/c1-21-25(16-37-32(36)43-21)27-29-31(47-35(45-27)49-6-11-54-12-7-49)51(20-42-29)24(17-52-2)15-40-33-38-13-22(14-39-33)26-28-30(50(19-41-28)23-3-8-55-18-23)46-34(44-26)48-4-9-53-10-5-48/h13-14,16,19-20,23-24H,3-12,15,17-18H2,1-2H3,(H2,36,37,43)(H,38,39,40).
What are the key properties of 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine?
5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine has a molecular weight of 750.83 g/mol, XLogP of 1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[1-methoxy-3-[[5-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-morpholin-4-ylpurin-6-yl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 143785491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).