2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile

C22H19ClN8O — CID 90064364

IUPAC2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3c(C)cc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H19ClN8O/c1-12-10-16(23)18-21(32)30(14-6-4-3-5-7-14)20(28-31(12)18)17-8-9-29(17)19-15(11-24)13(2)26-22(25)27-19/h3-7,10,17H,8-9H2,1-2H3,(H2,25,26,27)/t17-/m0/s1
InChIKeyVYBGRGSTCYLZHB-KRWDZBQOSA-N
MW446.90 g/mol
LogP2.95
Rot. Bonds3

About 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile (PubChem CID 90064364) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile
PubChem CID90064364
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3c(C)cc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H19ClN8O/c1-12-10-16(23)18-21(32)30(14-6-4-3-5-7-14)20(28-31(12)18)17-8-9-29(17)19-15(11-24)13(2)26-22(25)27-19/h3-7,10,17H,8-9H2,1-2H3,(H2,25,26,27)/t17-/m0/s1
InChIKeyVYBGRGSTCYLZHB-KRWDZBQOSA-N
XLogP2.95
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile (CID 90064364) is 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N2CC[C@H]2c2nn3c(C)cc(Cl)c3c(=O)n2-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is VYBGRGSTCYLZHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-12-10-16(23)18-21(32)30(14-6-4-3-5-7-14)20(28-31(12)18)17-8-9-29(17)19-15(11-24)13(2)26-22(25)27-19/h3-7,10,17H,8-9H2,1-2H3,(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 446.90 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-2-(5-chloro-7-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 90064364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).