2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C24H22N8OS — CID 145128545

IUPAC2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC/C=S1/CCc2nc(N)nc(N3CC[C@H]3c3nn4ccc(C#N)c4c(=O)n3-c3ccccc3)c21
InChIInChI=1S/C24H22N8OS/c1-2-34-13-10-17-20(34)22(28-24(26)27-17)30-11-9-18(30)21-29-31-12-8-15(14-25)19(31)23(33)32(21)16-6-4-3-5-7-16/h2-8,12,18H,9-11,13H2,1H3,(H2,26,27,28)/t18-,34?/m0/s1
InChIKeyZXCWRHXPSQMZQD-HHVMLXBWSA-N
MW470.56 g/mol
LogP2.69
Rot. Bonds3

About 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 145128545) has the molecular formula C24H22N8OS and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID145128545
Molecular FormulaC24H22N8OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC/C=S1/CCc2nc(N)nc(N3CC[C@H]3c3nn4ccc(C#N)c4c(=O)n3-c3ccccc3)c21
InChIInChI=1S/C24H22N8OS/c1-2-34-13-10-17-20(34)22(28-24(26)27-17)30-11-9-18(30)21-29-31-12-8-15(14-25)19(31)23(33)32(21)16-6-4-3-5-7-16/h2-8,12,18H,9-11,13H2,1H3,(H2,26,27,28)/t18-,34?/m0/s1
InChIKeyZXCWRHXPSQMZQD-HHVMLXBWSA-N
XLogP2.69
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Related Compounds

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
2-[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 90032496
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
CID 90064372
2-[(2S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462307
4-[2-(5-ethyl-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 90033748
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;sulfane
CID 162159225
4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 161267103
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
4-[(2S)-2-(5-ethenyl-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 90034215
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
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;sulfane
CID 159317819
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-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-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 145128545) is 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-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-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-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-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is C/C=S1/CCc2nc(N)nc(N3CC[C@H]3c3nn4ccc(C#N)c4c(=O)n3-c3ccccc3)c21.
What is the InChIKey of 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is ZXCWRHXPSQMZQD-HHVMLXBWSA-N. The full InChI is InChI=1S/C24H22N8OS/c1-2-34-13-10-17-20(34)22(28-24(26)27-17)30-11-9-18(30)21-29-31-12-8-15(14-25)19(31)23(33)32(21)16-6-4-3-5-7-16/h2-8,12,18H,9-11,13H2,1H3,(H2,26,27,28)/t18-,34?/m0/s1.
What are the key properties of 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 470.56 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(5Z)-2-amino-5-ethylidene-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]azetidin-2-yl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 145128545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).