2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C22H17N9O — CID 90032495

IUPAC2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3ccc(C#N)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H17N9O/c1-13-16(12-24)19(27-22(25)26-13)29-9-8-17(29)20-28-30-10-7-14(11-23)18(30)21(32)31(20)15-5-3-2-4-6-15/h2-7,10,17H,8-9H2,1H3,(H2,25,26,27)/t17-/m0/s1
InChIKeyRUUXKMGJYLBEQD-KRWDZBQOSA-N
MW423.44 g/mol
LogP1.86
Rot. Bonds3

About 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 90032495) has the molecular formula C22H17N9O and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID90032495
Molecular FormulaC22H17N9O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESCc1nc(N)nc(N2CC[C@H]2c2nn3ccc(C#N)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C22H17N9O/c1-13-16(12-24)19(27-22(25)26-13)29-9-8-17(29)20-28-30-10-7-14(11-23)18(30)21(32)31(20)15-5-3-2-4-6-15/h2-7,10,17H,8-9H2,1H3,(H2,25,26,27)/t17-/m0/s1
InChIKeyRUUXKMGJYLBEQD-KRWDZBQOSA-N
XLogP1.86
TPSA141.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 90032495) is 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is Cc1nc(N)nc(N2CC[C@H]2c2nn3ccc(C#N)c3c(=O)n2-c2ccccc2)c1C#N.
What is the InChIKey of 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is RUUXKMGJYLBEQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17N9O/c1-13-16(12-24)19(27-22(25)26-13)29-9-8-17(29)20-28-30-10-7-14(11-23)18(30)21(32)31(20)15-5-3-2-4-6-15/h2-7,10,17H,8-9H2,1H3,(H2,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 423.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-5-cyano-6-methylpyrimidin-4-yl)azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 90032495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).