6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H21ClN6O — CID 45279585

IUPAC6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
InChIKeyZBPPNVLOMMAFMB-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.00
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45279585) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID45279585
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
InChIKeyZBPPNVLOMMAFMB-UHFFFAOYSA-N
XLogP3.00
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 45279585) is 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZBPPNVLOMMAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 420.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).