2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C24H20ClN7O2 — CID 90064299

IUPAC2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H20ClN7O2/c1-14(33)16-12-26-21-19(16)23(28-13-27-21)30-10-5-8-18(30)22-29-31-11-9-17(25)20(31)24(34)32(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18H,5,8,10H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyCVSBXKYUXXFEGL-SFHVURJKSA-N
MW473.92 g/mol
LogP3.95
Rot. Bonds4

About 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90064299) has the molecular formula C24H20ClN7O2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-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-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90064299
Molecular FormulaC24H20ClN7O2
Molecular Weight473.92 g/mol
Exact Mass473.14
IUPAC Name2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H20ClN7O2/c1-14(33)16-12-26-21-19(16)23(28-13-27-21)30-10-5-8-18(30)22-29-31-11-9-17(25)20(31)24(34)32(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18H,5,8,10H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyCVSBXKYUXXFEGL-SFHVURJKSA-N
XLogP3.95
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-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-(5-acetyl-7H-pyrrolo[2,3-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-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90064299) is 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-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-(5-acetyl-7H-pyrrolo[2,3-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-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CVSBXKYUXXFEGL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClN7O2/c1-14(33)16-12-26-21-19(16)23(28-13-27-21)30-10-5-8-18(30)22-29-31-11-9-17(25)20(31)24(34)32(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18H,5,8,10H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-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 473.92 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-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 90064299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).