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

C36H44N10O2 — CID 160902373

IUPACbenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CNC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C22H25N5O2.C14H19N5/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-10-7-18-14(10)4-2-6-19(8-14)13-11-3-5-15-12(11)16-9-17-13/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);3,5,9-10,18H,2,4,6-8H2,1H3,(H,15,16,17)
InChIKeySPRHDJJNVPBTQF-UHFFFAOYSA-N
MW648.82 g/mol
LogP5.12
Rot. Bonds4

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

benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 160902373) has the molecular formula C36H44N10O2 and a molecular weight of 648.82 g/mol. Its IUPAC name is benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID160902373
Molecular FormulaC36H44N10O2
Molecular Weight648.82 g/mol
Exact Mass648.36
IUPAC Namebenzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CNC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C22H25N5O2.C14H19N5/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-10-7-18-14(10)4-2-6-19(8-14)13-11-3-5-15-12(11)16-9-17-13/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);3,5,9-10,18H,2,4,6-8H2,1H3,(H,15,16,17)
InChIKeySPRHDJJNVPBTQF-UHFFFAOYSA-N
XLogP5.12
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-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 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 160902373) is benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is CC1CN(C(=O)OCc2ccccc2)C12CCCN(c1ncnc3[nH]ccc13)C2.CC1CNC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SPRHDJJNVPBTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C14H19N5/c1-16-12-27(21(28)29-13-17-6-3-2-4-7-17)22(16)9-5-11-26(14-22)20-18-8-10-23-19(18)24-15-25-20;1-10-7-18-14(10)4-2-6-19(8-14)13-11-3-5-15-12(11)16-9-17-13/h2-4,6-8,10,15-16H,5,9,11-14H2,1H3,(H,23,24,25);3,5,9-10,18H,2,4,6-8H2,1H3,(H,15,16,17).
What are the key properties of benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine?
benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 648.82 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-(3-methyl-1,8-diazaspiro[3.5]nonan-8-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 160902373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).