N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide

C31H50N8O3 — CID 130215445

IUPACN-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide
SMILESCCC(CO)Nc1nc(N(C)Cc2ccc(C(=O)NCCC(C)(C)OCCC(C)(C)N)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C31H50N8O3/c1-9-24(19-40)35-29-36-26(25-27(37-29)39(20-34-25)21(2)3)38(8)18-22-10-12-23(13-11-22)28(41)33-16-14-31(6,7)42-17-15-30(4,5)32/h10-13,20-21,24,40H,9,14-19,32H2,1-8H3,(H,33,41)(H,35,36,37)
InChIKeyDTTVQDIGYHTKSO-UHFFFAOYSA-N
MW582.79 g/mol
LogP4.27
Rot. Bonds16

About N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide

N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide (PubChem CID 130215445) has the molecular formula C31H50N8O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide
PubChem CID130215445
Molecular FormulaC31H50N8O3
Molecular Weight582.79 g/mol
Exact Mass582.40
IUPAC NameN-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide
SMILESCCC(CO)Nc1nc(N(C)Cc2ccc(C(=O)NCCC(C)(C)OCCC(C)(C)N)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C31H50N8O3/c1-9-24(19-40)35-29-36-26(25-27(37-29)39(20-34-25)21(2)3)38(8)18-22-10-12-23(13-11-22)28(41)33-16-14-31(6,7)42-17-15-30(4,5)32/h10-13,20-21,24,40H,9,14-19,32H2,1-8H3,(H,33,41)(H,35,36,37)
InChIKeyDTTVQDIGYHTKSO-UHFFFAOYSA-N
XLogP4.27
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide?
The IUPAC name of N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide (CID 130215445) is N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide.
What is the SMILES notation for N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide?
The canonical SMILES for N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide is CCC(CO)Nc1nc(N(C)Cc2ccc(C(=O)NCCC(C)(C)OCCC(C)(C)N)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide?
The InChIKey is DTTVQDIGYHTKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N8O3/c1-9-24(19-40)35-29-36-26(25-27(37-29)39(20-34-25)21(2)3)38(8)18-22-10-12-23(13-11-22)28(41)33-16-14-31(6,7)42-17-15-30(4,5)32/h10-13,20-21,24,40H,9,14-19,32H2,1-8H3,(H,33,41)(H,35,36,37).
What are the key properties of N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide?
N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide has a molecular weight of 582.79 g/mol, XLogP of 4.27, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide is sourced from PubChem (CID 130215445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).