2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H18ClN7O — CID 118445921

IUPAC2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1
InChIInChI=1S/C20H18ClN7O/c1-12-11-16(24-20(22)23-12)26-9-8-15(26)18-25-27-10-7-14(21)17(27)19(29)28(18)13-5-3-2-4-6-13/h2-7,10-11,15H,8-9H2,1H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyBFANKOISWFZRFV-HNNXBMFYSA-N
MW407.87 g/mol
LogP2.77
Rot. Bonds3

About 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445921) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445921
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1
InChIInChI=1S/C20H18ClN7O/c1-12-11-16(24-20(22)23-12)26-9-8-15(26)18-25-27-10-7-14(21)17(27)19(29)28(18)13-5-3-2-4-6-13/h2-7,10-11,15H,8-9H2,1H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyBFANKOISWFZRFV-HNNXBMFYSA-N
XLogP2.77
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-[(2S,4S)-4-fluoro-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949203
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118445922
4-Azanyl-6-[[(1~{s})-1-(4-Oxidanylidene-3-Phenyl-Pyrrolo[2,1-F][1,2,4]triazin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile
CID 70674592
4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 134133218
4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 70675057
Las-191954
CID 70675172
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051811
5-chloro-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051813
(S)-2-(1-((2',6-Diamino-[5,5'-bipyrimidin]-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73774799
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064110
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445928

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445921) is 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)nc(N)n1.
What is the InChIKey of 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BFANKOISWFZRFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-12-11-16(24-20(22)23-12)26-9-8-15(26)18-25-27-10-7-14(21)17(27)19(29)28(18)13-5-3-2-4-6-13/h2-7,10-11,15H,8-9H2,1H3,(H2,22,23,24)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 407.87 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).