3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)

C38H45N13O2 — CID 157451869

About 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)

3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) (PubChem CID 157451869) has the molecular formula C38H45N13O2 and a molecular weight of 715.87 g/mol. Its IUPAC name is 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile).

Molecular Properties

• Compound Name: 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)
• PubChem CID: 157451869
• Molecular Formula: C38H45N13O2
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.38
• IUPAC Name: 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)
• SMILES: CC1=CC(C)=NC1.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
• InChI: InChI=1S/2C16H18N6O.C6H9N/c2*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;1-5-3-6(2)7-4-5/h2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3H,4H2,1-2H3/t2*11-,16-;/m00./s1
• InChIKey: BSWYWYOSIZYRJU-ATRKOAKSSA-N
• XLogP: 4.00
• TPSA: 190.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The IUPAC name of 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) (CID 157451869) is 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile).

What is the SMILES notation for 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The canonical SMILES for 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) is CC1=CC(C)=NC1.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.

What is the InChIKey of 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

The InChIKey is BSWYWYOSIZYRJU-ATRKOAKSSA-N. The full InChI is InChI=1S/2C16H18N6O.C6H9N/c2*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;1-5-3-6(2)7-4-5/h2*3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20);3H,4H2,1-2H3/t2*11-,16-;/m00./s1.

What are the key properties of 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile)?

3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) has a molecular weight of 715.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-2H-pyrrole;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile) is sourced from PubChem (CID 157451869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).