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

C20H19ClN8O — CID 90064100

IUPAC4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Cn1c([C@@H]2CCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C20H19ClN8O/c1-11(2)9-28-18(26-29-6-3-13(21)16(29)20(28)30)14-4-5-27(14)19-15-12(7-22)8-23-17(15)24-10-25-19/h3,6,8,10-11,14H,4-5,9H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyDYYLYJFYMKNZQI-AWEZNQCLSA-N
MW422.88 g/mol
LogP2.90
Rot. Bonds4

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

4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 90064100) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID90064100
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)Cn1c([C@@H]2CCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C20H19ClN8O/c1-11(2)9-28-18(26-29-6-3-13(21)16(29)20(28)30)14-4-5-27(14)19-15-12(7-22)8-23-17(15)24-10-25-19/h3,6,8,10-11,14H,4-5,9H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyDYYLYJFYMKNZQI-AWEZNQCLSA-N
XLogP2.90
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.90
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-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 90064100) is 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)Cn1c([C@@H]2CCN2c2ncnc3[nH]cc(C#N)c23)nn2ccc(Cl)c2c1=O.
What is the InChIKey of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DYYLYJFYMKNZQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-11(2)9-28-18(26-29-6-3-13(21)16(29)20(28)30)14-4-5-27(14)19-15-12(7-22)8-23-17(15)24-10-25-19/h3,6,8,10-11,14H,4-5,9H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 422.88 g/mol, XLogP of 2.90, 4 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-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).