5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H20ClN7OS — CID 144557843

IUPAC5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCN(CC(S)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]ccc12
InChIInChI=1S/C22H20ClN7OS/c1-2-28(20-15-8-10-24-19(15)25-13-26-20)12-17(32)21-27-29-11-9-16(23)18(29)22(31)30(21)14-6-4-3-5-7-14/h3-11,13,17,32H,2,12H2,1H3,(H,24,25,26)
InChIKeyYCHRDAIJVSNFJN-UHFFFAOYSA-N
MW465.97 g/mol
LogP3.91
Rot. Bonds6

About 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144557843) has the molecular formula C22H20ClN7OS and a molecular weight of 465.97 g/mol. Its IUPAC name is 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144557843
Molecular FormulaC22H20ClN7OS
Molecular Weight465.97 g/mol
Exact Mass465.11
IUPAC Name5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCN(CC(S)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]ccc12
InChIInChI=1S/C22H20ClN7OS/c1-2-28(20-15-8-10-24-19(15)25-13-26-20)12-17(32)21-27-29-11-9-16(23)18(29)22(31)30(21)14-6-4-3-5-7-14/h3-11,13,17,32H,2,12H2,1H3,(H,24,25,26)
InChIKeyYCHRDAIJVSNFJN-UHFFFAOYSA-N
XLogP3.91
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590
2-[[(2S)-azetidin-2-yl]-sulfanylmethyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 152933290
5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557880
5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051652
5-chloro-2-ethyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557981
2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 76849423
2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557890
5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145128508
(2R)-1-N-ethyl-2-N-(5-imidazol-1-ylpyrazin-2-yl)-2-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
CID 122591727
2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 155905088
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
5-chloro-3-(3-fluorophenyl)-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 134433516

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144557843) is 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCN(CC(S)c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2[nH]ccc12.
What is the InChIKey of 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YCHRDAIJVSNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7OS/c1-2-28(20-15-8-10-24-19(15)25-13-26-20)12-17(32)21-27-29-11-9-16(23)18(29)22(31)30(21)14-6-4-3-5-7-14/h3-11,13,17,32H,2,12H2,1H3,(H,24,25,26).
What are the key properties of 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 465.97 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144557843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).