N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine

C35H44N16O3 — CID 143785500

IUPACN-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(NCC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H44N16O3/c1-5-21(2)50-19-41-29-27(45-35(46-30(29)50)49-8-12-54-13-9-49)25-17-40-33(43-22(25)3)39-16-24(18-52-4)51-20-42-28-26(23-14-37-32(36)38-15-23)44-34(47-31(28)51)48-6-10-53-11-7-48/h14-15,17,19-21,24H,5-13,16,18H2,1-4H3,(H2,36,37,38)(H,39,40,43)
InChIKeyDNUYASZSYBPWGR-UHFFFAOYSA-N
MW736.85 g/mol
LogP2.71
Rot. Bonds12

About N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine

N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine (PubChem CID 143785500) has the molecular formula C35H44N16O3 and a molecular weight of 736.85 g/mol. Its IUPAC name is N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
PubChem CID143785500
Molecular FormulaC35H44N16O3
Molecular Weight736.85 g/mol
Exact Mass736.38
IUPAC NameN-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(NCC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H44N16O3/c1-5-21(2)50-19-41-29-27(45-35(46-30(29)50)49-8-12-54-13-9-49)25-17-40-33(43-22(25)3)39-16-24(18-52-4)51-20-42-28-26(23-14-37-32(36)38-15-23)44-34(47-31(28)51)48-6-10-53-11-7-48/h14-15,17,19-21,24H,5-13,16,18H2,1-4H3,(H2,36,37,38)(H,39,40,43)
InChIKeyDNUYASZSYBPWGR-UHFFFAOYSA-N
XLogP2.71
TPSA210.98 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.85
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine with MolForge

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Related Compounds

Vs-5584
CID 46912230
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118444235
US9266891, III-19
CID 90161075
(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
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
4-[2-Methyl-3-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 53380385
Cdk4/6-IN-16
CID 58299817
(2S)-2-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
CID 58300031
4-[4-(3,5,8,10-Tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]morpholine
CID 58395383
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-N-phenylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494046
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-morpholin-4-yl-3-pyridinyl)purine-2,6-diamine
CID 142432629

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The IUPAC name of N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine (CID 143785500) is N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine is CCC(C)n1cnc2c(-c3cnc(NCC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21.
What is the InChIKey of N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The InChIKey is DNUYASZSYBPWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N16O3/c1-5-21(2)50-19-41-29-27(45-35(46-30(29)50)49-8-12-54-13-9-49)25-17-40-33(43-22(25)3)39-16-24(18-52-4)51-20-42-28-26(23-14-37-32(36)38-15-23)44-34(47-31(28)51)48-6-10-53-11-7-48/h14-15,17,19-21,24H,5-13,16,18H2,1-4H3,(H2,36,37,38)(H,39,40,43).
What are the key properties of N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine has a molecular weight of 736.85 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-3-methoxypropyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine is sourced from PubChem (CID 143785500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).