2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C31H37N7S — CID 145247574

About 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 145247574) has the molecular formula C31H37N7S and a molecular weight of 539.75 g/mol. Its IUPAC name is 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• PubChem CID: 145247574
• Molecular Formula: C31H37N7S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.28
• IUPAC Name: 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• SMILES: C=C(CN(C)C)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(/C(C)=C/SC(C)C)nccc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C31H37N7S/c1-9-27-25(12-20(4)23-13-24(16-32-15-23)34-22(6)17-38(7)8)31(37-36-27)29-14-26-28(35-29)10-11-33-30(26)21(5)18-39-19(2)3/h9-16,18-19,34-36H,4,6,17H2,1-3,5,7-8H3/b21-18+,25-12+,27-9+
• InChIKey: LHRGSNJGXZEIEJ-HPOMTAICSA-N
• XLogP: 5.63
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The IUPAC name of 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 145247574) is 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

What is the SMILES notation for 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The canonical SMILES for 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is C=C(CN(C)C)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(/C(C)=C/SC(C)C)nccc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The InChIKey is LHRGSNJGXZEIEJ-HPOMTAICSA-N. The full InChI is InChI=1S/C31H37N7S/c1-9-27-25(12-20(4)23-13-24(16-32-15-23)34-22(6)17-38(7)8)31(37-36-27)29-14-26-28(35-29)10-11-33-30(26)21(5)18-39-19(2)3/h9-16,18-19,34-36H,4,6,17H2,1-3,5,7-8H3/b21-18+,25-12+,27-9+.

What are the key properties of 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 539.75 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145247574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).