N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C21H27N5O3 — CID 67474144

IUPACN'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESC=CCOC1CC(n2cc(C#CCC)c3c(N=CN(C)C)ncnc32)OC1CO
InChIInChI=1S/C21H27N5O3/c1-5-7-8-15-11-26(18-10-16(28-9-6-2)17(12-27)29-18)21-19(15)20(22-13-23-21)24-14-25(3)4/h6,11,13-14,16-18,27H,2,5,9-10,12H2,1,3-4H3
InChIKeyNBGUSAKCNILCOE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.27
Rot. Bonds7

About N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 67474144) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID67474144
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESC=CCOC1CC(n2cc(C#CCC)c3c(N=CN(C)C)ncnc32)OC1CO
InChIInChI=1S/C21H27N5O3/c1-5-7-8-15-11-26(18-10-16(28-9-6-2)17(12-27)29-18)21-19(15)20(22-13-23-21)24-14-25(3)4/h6,11,13-14,16-18,27H,2,5,9-10,12H2,1,3-4H3
InChIKeyNBGUSAKCNILCOE-UHFFFAOYSA-N
XLogP2.27
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-ethynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 175676474
N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 54094116
[5-[4-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methanol
CID 89040256
N-[2-[4-(dimethylaminomethylideneamino)-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-2,2,2-trifluoroacetamide
CID 154039046
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250
[[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 169026179
N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 158676946
N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 174031376
N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-5-(6,6,6-trifluoro-5-oxohex-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;methane
CID 159270729
4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 118982951

Frequently Asked Questions

What is the IUPAC name of N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 67474144) is N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is C=CCOC1CC(n2cc(C#CCC)c3c(N=CN(C)C)ncnc32)OC1CO.
What is the InChIKey of N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is NBGUSAKCNILCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-5-7-8-15-11-26(18-10-16(28-9-6-2)17(12-27)29-18)21-19(15)20(22-13-23-21)24-14-25(3)4/h6,11,13-14,16-18,27H,2,5,9-10,12H2,1,3-4H3.
What are the key properties of N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 397.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 67474144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).