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

C34H40N10O2 — CID 160525705

IUPACbenzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.c1nc(N2CCCC3(CCN3)C2)c2cc[nH]c2n1
InChIInChI=1S/C21H23N5O2.C13H17N5/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;1-3-13(4-6-17-13)8-18(7-1)12-10-2-5-14-11(10)15-9-16-12/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);2,5,9,17H,1,3-4,6-8H2,(H,14,15,16)
InChIKeyQUVYEWWZUAPWET-UHFFFAOYSA-N
MW620.76 g/mol
LogP4.63
Rot. Bonds4

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

benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 160525705) has the molecular formula C34H40N10O2 and a molecular weight of 620.76 g/mol. Its IUPAC name is benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID160525705
Molecular FormulaC34H40N10O2
Molecular Weight620.76 g/mol
Exact Mass620.33
IUPAC Namebenzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.c1nc(N2CCCC3(CCN3)C2)c2cc[nH]c2n1
InChIInChI=1S/C21H23N5O2.C13H17N5/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;1-3-13(4-6-17-13)8-18(7-1)12-10-2-5-14-11(10)15-9-16-12/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);2,5,9,17H,1,3-4,6-8H2,(H,14,15,16)
InChIKeyQUVYEWWZUAPWET-UHFFFAOYSA-N
XLogP4.63
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.76
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

US9999619, Example 389
CID 53379453
US9999619, Example 393
CID 53379455
US9999619, Example 394
CID 53379456
US9999619, Example 395
CID 53379567
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629
Benzyl 4-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71264006
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

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 160525705) is benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is O=C(OCc1ccccc1)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2.c1nc(N2CCCC3(CCN3)C2)c2cc[nH]c2n1.
What is the InChIKey of benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QUVYEWWZUAPWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C13H17N5/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;1-3-13(4-6-17-13)8-18(7-1)12-10-2-5-14-11(10)15-9-16-12/h1-3,5-7,10,15H,4,8-9,11-14H2,(H,22,23,24);2,5,9,17H,1,3-4,6-8H2,(H,14,15,16).
What are the key properties of benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 620.76 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 160525705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).