bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium

C127H161ClN38O5Y — CID 161289411

About bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium

bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium (PubChem CID 161289411) has the molecular formula C127H161ClN38O5Y and a molecular weight of 2424.30 g/mol. Its IUPAC name is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium.

Molecular Properties

• Compound Name: bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
• PubChem CID: 161289411
• Molecular Formula: C127H161ClN38O5Y
• Molecular Weight: 2424.30 g/mol
• Exact Mass: 2422.23
• IUPAC Name: bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
• SMILES: CCO.CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(CCC#N)n1.Clc1ncnc2[nH]ccc12.[Y]
• InChI: InChI=1S/C20H23N5.3C16H18N6O.2C14H20N2.C13H17N5.C8H11N3.C6H4ClN3.2C2H6O.Y/c1-15-11-25(12-16-5-3-2-4-6-16)20(15)8-10-24(13-20)19-17-7-9-21-18(17)22-14-23-19;3*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;2*1-12-9-16(14(12)7-8-15-11-14)10-13-5-3-2-4-6-13;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-7-6-8(2)11(10-7)5-3-4-9;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2-3;/h2-7,9,14-15H,8,10-13H2,1H3,(H,21,22,23);3*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2*2-6,12,15H,7-11H2,1H3;2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;/t15-,20-;3*11-,16-;2*12-,14-;9-,13-;;;;;/m0000000...../s1
• InChIKey: VGDPJRNPPZLKQD-LDQXZDARSA-N
• XLogP: 14.86
• TPSA: 525.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.30
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?

The IUPAC name of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium (CID 161289411) is bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium.

What is the SMILES notation for bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?

The canonical SMILES for bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium is CCO.CCO.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCN(c1ncnc3[nH]ccc13)C2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN(Cc2ccccc2)[C@]12CCNC2.C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2.Cc1cc(C)n(CCC#N)n1.Clc1ncnc2[nH]ccc12.[Y].

What is the InChIKey of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?

The InChIKey is VGDPJRNPPZLKQD-LDQXZDARSA-N. The full InChI is InChI=1S/C20H23N5.3C16H18N6O.2C14H20N2.C13H17N5.C8H11N3.C6H4ClN3.2C2H6O.Y/c1-15-11-25(12-16-5-3-2-4-6-16)20(15)8-10-24(13-20)19-17-7-9-21-18(17)22-14-23-19;3*1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15;2*1-12-9-16(14(12)7-8-15-11-14)10-13-5-3-2-4-6-13;1-9-6-17-13(9)3-5-18(7-13)12-10-2-4-14-11(10)15-8-16-12;1-7-6-8(2)11(10-7)5-3-4-9;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2-3;/h2-7,9,14-15H,8,10-13H2,1H3,(H,21,22,23);3*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);2*2-6,12,15H,7-11H2,1H3;2,4,8-9,17H,3,5-7H2,1H3,(H,14,15,16);6H,3,5H2,1-2H3;1-3H,(H,8,9,10);2*3H,2H2,1H3;/t15-,20-;3*11-,16-;2*12-,14-;9-,13-;;;;;/m0000000...../s1.

What are the key properties of bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium?

bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium has a molecular weight of 2424.30 g/mol, XLogP of 14.86, 16 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-1-benzyl-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)propanenitrile;ethanol;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;tris(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium is sourced from PubChem (CID 161289411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).