benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine

C34H40N10O2 — CID 158183083

IUPACbenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H23N5O2.C13H17N5/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16)/t15-,21-;9-,13-/m00/s1
InChIKeyFYVHASIBRPCQPE-JPZZPMRGSA-N
MW620.76 g/mol
LogP4.34
Rot. Bonds4

About benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine

benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158183083) has the molecular formula C34H40N10O2 and a molecular weight of 620.76 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID158183083
Molecular FormulaC34H40N10O2
Molecular Weight620.76 g/mol
Exact Mass620.33
IUPAC Namebenzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C21H23N5O2.C13H17N5/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16)/t15-,21-;9-,13-/m00/s1
InChIKeyFYVHASIBRPCQPE-JPZZPMRGSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethyl-4-(3H-imidazo(1,2-a)pyrrolo-(2,3-e)pyrazin-8-yl)pyrrolidine-1-carboxylate
CID 129054355
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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 158183083) is benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine is C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is FYVHASIBRPCQPE-JPZZPMRGSA-N. The full InChI is InChI=1S/C21H23N5O2.C13H17N5/c1-15-11-26(20(27)28-12-16-5-3-2-4-6-16)21(15)8-10-25(13-21)19-17-7-9-22-18(17)23-14-24-19;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12/h2-7,9,14-15H,8,10-13H2,1H3,(H,22,23,24);2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16)/t15-,21-;9-,13-/m00/s1.
What are the key properties of benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine?
benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 620.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octane-1-carboxylate;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158183083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).