N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide

C25H38N4O5 — CID 161483620

IUPACN-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide
SMILESCCC(C)C(CC(C)(C)C)C(=O)Nc1ncnc2c1c(C(C)=O)cn2[C@H]1CC(O)[C@@H](COC)O1
InChIInChI=1S/C25H38N4O5/c1-8-14(2)16(10-25(4,5)6)24(32)28-22-21-17(15(3)30)11-29(23(21)27-13-26-22)20-9-18(31)19(34-20)12-33-7/h11,13-14,16,18-20,31H,8-10,12H2,1-7H3,(H,26,27,28,32)/t14?,16?,18?,19-,20-/m1/s1
InChIKeyONTDLEKPZGYNSB-GMPYRDHLSA-N
MW474.60 g/mol
LogP3.97
Rot. Bonds9

About N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide

N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide (PubChem CID 161483620) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide
PubChem CID161483620
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC NameN-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide
SMILESCCC(C)C(CC(C)(C)C)C(=O)Nc1ncnc2c1c(C(C)=O)cn2[C@H]1CC(O)[C@@H](COC)O1
InChIInChI=1S/C25H38N4O5/c1-8-14(2)16(10-25(4,5)6)24(32)28-22-21-17(15(3)30)11-29(23(21)27-13-26-22)20-9-18(31)19(34-20)12-33-7/h11,13-14,16,18-20,31H,8-10,12H2,1-7H3,(H,26,27,28,32)/t14?,16?,18?,19-,20-/m1/s1
InChIKeyONTDLEKPZGYNSB-GMPYRDHLSA-N
XLogP3.97
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[5-acetyl-7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,4-dimethyl-2-propan-2-ylpentanamide
CID 160969410
N-[5-acetyl-7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide;N-[5-acetyl-7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,4-trimethylpentanamide;N-[7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide;N-[7-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,2,4-trimethylpentanamide;methane
CID 159234601
(4S)-4-amino-5-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-oxopentanoic acid
CID 172700526
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 162774675
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
1-[(2R,4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 121217563
N-[2-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
CID 68825848
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide?
The IUPAC name of N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide (CID 161483620) is N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide.
What is the SMILES notation for N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide?
The canonical SMILES for N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide is CCC(C)C(CC(C)(C)C)C(=O)Nc1ncnc2c1c(C(C)=O)cn2[C@H]1CC(O)[C@@H](COC)O1.
What is the InChIKey of N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide?
The InChIKey is ONTDLEKPZGYNSB-GMPYRDHLSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-8-14(2)16(10-25(4,5)6)24(32)28-22-21-17(15(3)30)11-29(23(21)27-13-26-22)20-9-18(31)19(34-20)12-33-7/h11,13-14,16,18-20,31H,8-10,12H2,1-7H3,(H,26,27,28,32)/t14?,16?,18?,19-,20-/m1/s1.
What are the key properties of N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide?
N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide has a molecular weight of 474.60 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-7-[(2R,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-butan-2-yl-4,4-dimethylpentanamide is sourced from PubChem (CID 161483620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).