2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H19ClN8O — CID 118446074

IUPAC2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1nc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C23H19ClN8O/c24-15-10-13-31-19(15)22(33)32(14-6-2-1-3-7-14)20(29-31)17-9-5-12-30(17)21-18-16(8-4-11-26-18)27-23(25)28-21/h1-4,6-8,10-11,13,17H,5,9,12H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyYBIWYUZCQMOAAZ-KRWDZBQOSA-N
MW458.91 g/mol
LogP3.40
Rot. Bonds3

About 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118446074) has the molecular formula C23H19ClN8O and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118446074
Molecular FormulaC23H19ClN8O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC Name2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESNc1nc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C23H19ClN8O/c24-15-10-13-31-19(15)22(33)32(14-6-2-1-3-7-14)20(29-31)17-9-5-12-30(17)21-18-16(8-4-11-26-18)27-23(25)28-21/h1-4,6-8,10-11,13,17H,5,9,12H2,(H2,25,27,28)/t17-/m0/s1
InChIKeyYBIWYUZCQMOAAZ-KRWDZBQOSA-N
XLogP3.40
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118446074) is 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Nc1nc(N2CCC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.
What is the InChIKey of 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YBIWYUZCQMOAAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClN8O/c24-15-10-13-31-19(15)22(33)32(14-6-2-1-3-7-14)20(29-31)17-9-5-12-30(17)21-18-16(8-4-11-26-18)27-23(25)28-21/h1-4,6-8,10-11,13,17H,5,9,12H2,(H2,25,27,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 458.91 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118446074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).