N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine

C34H42N16O3 — CID 70268772

IUPACN-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(NC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H42N16O3/c1-5-20(2)49-18-39-28-26(44-34(45-29(28)49)48-8-12-53-13-9-48)23-16-38-32(41-21(23)3)42-24(17-51-4)50-19-40-27-25(22-14-36-31(35)37-15-22)43-33(46-30(27)50)47-6-10-52-11-7-47/h14-16,18-20,24H,5-13,17H2,1-4H3,(H2,35,36,37)(H,38,41,42)
InChIKeyMDXYQFALAOIXTQ-UHFFFAOYSA-N
MW722.82 g/mol
LogP2.67
Rot. Bonds11

About N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine

N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine (PubChem CID 70268772) has the molecular formula C34H42N16O3 and a molecular weight of 722.82 g/mol. Its IUPAC name is N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
PubChem CID70268772
Molecular FormulaC34H42N16O3
Molecular Weight722.82 g/mol
Exact Mass722.36
IUPAC NameN-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine
SMILESCCC(C)n1cnc2c(-c3cnc(NC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21
InChIInChI=1S/C34H42N16O3/c1-5-20(2)49-18-39-28-26(44-34(45-29(28)49)48-8-12-53-13-9-48)23-16-38-32(41-21(23)3)42-24(17-51-4)50-19-40-27-25(22-14-36-31(35)37-15-22)43-33(46-30(27)50)47-6-10-52-11-7-47/h14-16,18-20,24H,5-13,17H2,1-4H3,(H2,35,36,37)(H,38,41,42)
InChIKeyMDXYQFALAOIXTQ-UHFFFAOYSA-N
XLogP2.67
TPSA210.98 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The IUPAC name of N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine (CID 70268772) is N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine is CCC(C)n1cnc2c(-c3cnc(NC(COC)n4cnc5c(-c6cnc(N)nc6)nc(N6CCOCC6)nc54)nc3C)nc(N3CCOCC3)nc21.
What is the InChIKey of N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
The InChIKey is MDXYQFALAOIXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N16O3/c1-5-20(2)49-18-39-28-26(44-34(45-29(28)49)48-8-12-53-13-9-48)23-16-38-32(41-21(23)3)42-24(17-51-4)50-19-40-27-25(22-14-36-31(35)37-15-22)43-33(46-30(27)50)47-6-10-52-11-7-47/h14-16,18-20,24H,5-13,17H2,1-4H3,(H2,35,36,37)(H,38,41,42).
What are the key properties of N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine?
N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine has a molecular weight of 722.82 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-2-methoxyethyl]-5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)-4-methylpyrimidin-2-amine is sourced from PubChem (CID 70268772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).