1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione

C37H41N9O6 — CID 170695358

IUPAC1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione
SMILESCOc1cc(CN(Cc2cc(OC)cc(OC)c2)c2nncc(N[C@H](C)c3cc4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)n4n3)n2)cc(OC)c1
InChIInChI=1S/C37H41N9O6/c1-22(32-15-27-13-26(25-7-8-25)14-34(46(27)42-32)45-21-35(47)43(2)37(45)48)39-33-18-38-41-36(40-33)44(19-23-9-28(49-3)16-29(10-23)50-4)20-24-11-30(51-5)17-31(12-24)52-6/h9-18,22,25H,7-8,19-21H2,1-6H3,(H,39,40,41)/t22-/m1/s1
InChIKeyZNMIHQMTFIFJCD-JOCHJYFZSA-N
MW707.79 g/mol
LogP5.21
Rot. Bonds14

About 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione

1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione (PubChem CID 170695358) has the molecular formula C37H41N9O6 and a molecular weight of 707.79 g/mol. Its IUPAC name is 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione
PubChem CID170695358
Molecular FormulaC37H41N9O6
Molecular Weight707.79 g/mol
Exact Mass707.32
IUPAC Name1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione
SMILESCOc1cc(CN(Cc2cc(OC)cc(OC)c2)c2nncc(N[C@H](C)c3cc4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)n4n3)n2)cc(OC)c1
InChIInChI=1S/C37H41N9O6/c1-22(32-15-27-13-26(25-7-8-25)14-34(46(27)42-32)45-21-35(47)43(2)37(45)48)39-33-18-38-41-36(40-33)44(19-23-9-28(49-3)16-29(10-23)50-4)20-24-11-30(51-5)17-31(12-24)52-6/h9-18,22,25H,7-8,19-21H2,1-6H3,(H,39,40,41)/t22-/m1/s1
InChIKeyZNMIHQMTFIFJCD-JOCHJYFZSA-N
XLogP5.21
TPSA148.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione (CID 170695358) is 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione is COc1cc(CN(Cc2cc(OC)cc(OC)c2)c2nncc(N[C@H](C)c3cc4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)n4n3)n2)cc(OC)c1.
What is the InChIKey of 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione?
The InChIKey is ZNMIHQMTFIFJCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H41N9O6/c1-22(32-15-27-13-26(25-7-8-25)14-34(46(27)42-32)45-21-35(47)43(2)37(45)48)39-33-18-38-41-36(40-33)44(19-23-9-28(49-3)16-29(10-23)50-4)20-24-11-30(51-5)17-31(12-24)52-6/h9-18,22,25H,7-8,19-21H2,1-6H3,(H,39,40,41)/t22-/m1/s1.
What are the key properties of 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione?
1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione has a molecular weight of 707.79 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-[[3-[bis[(3,5-dimethoxyphenyl)methyl]amino]-1,2,4-triazin-5-yl]amino]ethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 170695358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).