4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H15ClN8O — CID 73052935

IUPAC4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C18H15ClN8O/c1-25-16(24-27-6-4-11(19)14(27)18(25)28)12-3-2-5-26(12)17-13-10(7-20)8-21-15(13)22-9-23-17/h4,6,8-9,12H,2-3,5H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyGMDYLABZEDURJZ-LBPRGKRZSA-N
MW394.83 g/mol
LogP2.17
Rot. Bonds2

About 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 73052935) has the molecular formula C18H15ClN8O and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID73052935
Molecular FormulaC18H15ClN8O
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C18H15ClN8O/c1-25-16(24-27-6-4-11(19)14(27)18(25)28)12-3-2-5-26(12)17-13-10(7-20)8-21-15(13)22-9-23-17/h4,6,8-9,12H,2-3,5H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyGMDYLABZEDURJZ-LBPRGKRZSA-N
XLogP2.17
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 73052935) is 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cn1c([C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O.
What is the InChIKey of 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is GMDYLABZEDURJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15ClN8O/c1-25-16(24-27-6-4-11(19)14(27)18(25)28)12-3-2-5-26(12)17-13-10(7-20)8-21-15(13)22-9-23-17/h4,6,8-9,12H,2-3,5H2,1H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 394.83 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-chloro-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 73052935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).