2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate

C10H13N5O2 — CID 164941122

IUPAC2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1ncnc2[nH]ccc12
InChIInChI=1S/C10H13N5O2/c1-11-10(16)17-5-4-13-9-7-2-3-12-8(7)14-6-15-9/h2-3,6H,4-5H2,1H3,(H,11,16)(H2,12,13,14,15)
InChIKeyZAWBLKDCRSMVSF-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.73
Rot. Bonds4

About 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate

2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate (PubChem CID 164941122) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate
PubChem CID164941122
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate
SMILESCNC(=O)OCCNc1ncnc2[nH]ccc12
InChIInChI=1S/C10H13N5O2/c1-11-10(16)17-5-4-13-9-7-2-3-12-8(7)14-6-15-9/h2-3,6H,4-5H2,1H3,(H,11,16)(H2,12,13,14,15)
InChIKeyZAWBLKDCRSMVSF-UHFFFAOYSA-N
XLogP0.73
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 76848852
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
4-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 122059153
(2R)-4-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 122049116
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876
2-(dimethylsulfamoyl)-3,4,5,6-tetrafluoro-N-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]benzamide
CID 167079732
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl carbamate
CID 83204037
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937

Frequently Asked Questions

What is the IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate?
The IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate (CID 164941122) is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate?
The canonical SMILES for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate is CNC(=O)OCCNc1ncnc2[nH]ccc12.
What is the InChIKey of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate?
The InChIKey is ZAWBLKDCRSMVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-11-10(16)17-5-4-13-9-7-2-3-12-8(7)14-6-15-9/h2-3,6H,4-5H2,1H3,(H,11,16)(H2,12,13,14,15).
What are the key properties of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate?
2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate has a molecular weight of 235.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl N-methylcarbamate is sourced from PubChem (CID 164941122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).