4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane

C31H35ClN10O6 — CID 165067088

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane
SMILESC.CCOC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.CCOC(=O)c1noc2c1CNCC2.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C15H15N5O3.C9H12N2O3.C6H4ClN3.CH4/c1-2-22-15(21)12-10-7-20(6-4-11(10)23-19-12)14-9-3-5-16-13(9)17-8-18-14;1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;7-5-4-1-2-8-6(4)10-3-9-5;/h3,5,8H,2,4,6-7H2,1H3,(H,16,17,18);10H,2-5H2,1H3;1-3H,(H,8,9,10);1H4
InChIKeySDMRBXXFBZULGM-UHFFFAOYSA-N
MW679.14 g/mol
LogP4.43
Rot. Bonds5

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane (PubChem CID 165067088) has the molecular formula C31H35ClN10O6 and a molecular weight of 679.14 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane
PubChem CID165067088
Molecular FormulaC31H35ClN10O6
Molecular Weight679.14 g/mol
Exact Mass678.24
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane
SMILESC.CCOC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.CCOC(=O)c1noc2c1CNCC2.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C15H15N5O3.C9H12N2O3.C6H4ClN3.CH4/c1-2-22-15(21)12-10-7-20(6-4-11(10)23-19-12)14-9-3-5-16-13(9)17-8-18-14;1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;7-5-4-1-2-8-6(4)10-3-9-5;/h3,5,8H,2,4,6-7H2,1H3,(H,16,17,18);10H,2-5H2,1H3;1-3H,(H,8,9,10);1H4
InChIKeySDMRBXXFBZULGM-UHFFFAOYSA-N
XLogP4.43
TPSA203.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.14
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane with MolForge

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Related Compounds

2-(3,3-difluorocyclobutyl)ethanamine;4-(3,3-difluorocyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 164959058
methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroethanamine;4,4,4-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;hydrochloride
CID 164968437
lithium;5-O-tert-butyl 3-O-ethyl 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;methane;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;3,3,3-trifluoropropan-1-amine;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;hydroxide;hydrate
CID 164977494
sodium;2-(3,3-difluorocyclobutyl)ethanamine;(3,3-difluorocyclobutyl)methanol;4-(3,3-difluorocyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;1,1-difluoro-3-(isocyanomethyl)cyclobutane;3-ethyl-1,1-difluorocyclobutane;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;cyanide
CID 164984023
(2,2-difluorocyclopropyl)methanamine;3-(2,2-difluorocyclopropyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 164991352
3-methylazetidine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
CID 164997031
2-(aminomethyl)-3,3,3-trifluoropropan-1-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-(hydroxymethyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
CID 164998547
(3,3-difluorocyclobutyl)methanamine;3-(3,3-difluorocyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 165015681
2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone
CID 165017875
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4,4,4-trifluorobutyl)carbamate;ditert-butyl propanedioate;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;4,4,4-trifluorobutan-1-ol;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one
CID 165018313
(3,3-difluoro-1-methylcyclobutyl)methanamine;3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 165022674
2-methylsulfanylpropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-methylsulfanyl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
CID 165046155

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane (CID 165067088) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane is C.CCOC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.CCOC(=O)c1noc2c1CNCC2.Clc1ncnc2[nH]ccc12.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane?
The InChIKey is SDMRBXXFBZULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3.C9H12N2O3.C6H4ClN3.CH4/c1-2-22-15(21)12-10-7-20(6-4-11(10)23-19-12)14-9-3-5-16-13(9)17-8-18-14;1-2-13-9(12)8-6-5-10-4-3-7(6)14-11-8;7-5-4-1-2-8-6(4)10-3-9-5;/h3,5,8H,2,4,6-7H2,1H3,(H,16,17,18);10H,2-5H2,1H3;1-3H,(H,8,9,10);1H4.
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane has a molecular weight of 679.14 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethyl 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate;methane is sourced from PubChem (CID 165067088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).