benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

C42H47ClN10O4 — CID 158673932

IUPACbenzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]ccc12.O=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CCC12CCCNC2
InChIInChI=1S/C21H23N5O2.C15H20N2O2.C6H4ClN3/c27-20(28-13-16-5-2-1-3-6-16)26-12-9-21(26)8-4-11-25(14-21)19-17-7-10-22-18(17)23-15-24-19;18-14(19-11-13-5-2-1-3-6-13)17-10-8-15(17)7-4-9-16-12-15;7-5-4-1-2-8-6(4)10-3-9-5/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);1-3,5-6,16H,4,7-12H2;1-3H,(H,8,9,10)
InChIKeyIEGXAVZMXIWMGG-UHFFFAOYSA-N
MW791.36 g/mol
LogP7.10
Rot. Bonds5

About benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158673932) has the molecular formula C42H47ClN10O4 and a molecular weight of 791.36 g/mol. Its IUPAC name is benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158673932
Molecular FormulaC42H47ClN10O4
Molecular Weight791.36 g/mol
Exact Mass790.35
IUPAC Namebenzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]ccc12.O=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CCC12CCCNC2
InChIInChI=1S/C21H23N5O2.C15H20N2O2.C6H4ClN3/c27-20(28-13-16-5-2-1-3-6-16)26-12-9-21(26)8-4-11-25(14-21)19-17-7-10-22-18(17)23-15-24-19;18-14(19-11-13-5-2-1-3-6-13)17-10-8-15(17)7-4-9-16-12-15;7-5-4-1-2-8-6(4)10-3-9-5/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);1-3,5-6,16H,4,7-12H2;1-3H,(H,8,9,10)
InChIKeyIEGXAVZMXIWMGG-UHFFFAOYSA-N
XLogP7.10
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.36
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 134504541
Benzyl (2S,5R)-5-((2-chloro-7H-pyrrolo[2,3-D]pyrimidin-4-YL)amino)-2-methylpiperidine-1-carboxylate
CID 140780928
(3-fluorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967686
(4-fluorophenyl)methyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967688
(2-fluorophenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967757
3,3-difluoro-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diaza-spiro[3.5]nonane-1-carboxylic acid benzyl ester
CID 58293292
benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 158138810
benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3,3-difluoro-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 158622422
benzyl 1-(1H-pyrrolo[2,3-b]pyridine-4-yl)octahydro-4H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967198
pyridin-4-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967514
benzyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-4H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967632
pyridin-3-ylmethyl 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 56967634

Frequently Asked Questions

What is the IUPAC name of benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CID 158673932) is benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is Clc1ncnc2[nH]ccc12.O=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CCC12CCCNC2.
What is the InChIKey of benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IEGXAVZMXIWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C15H20N2O2.C6H4ClN3/c27-20(28-13-16-5-2-1-3-6-16)26-12-9-21(26)8-4-11-25(14-21)19-17-7-10-22-18(17)23-15-24-19;18-14(19-11-13-5-2-1-3-6-13)17-10-8-15(17)7-4-9-16-12-15;7-5-4-1-2-8-6(4)10-3-9-5/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);1-3,5-6,16H,4,7-12H2;1-3H,(H,8,9,10).
What are the key properties of benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?
benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 791.36 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158673932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).