2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C21H21N9OS — CID 159391912

IUPAC2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CCC[C@H]2c2nn3cccc3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.S
InChIInChI=1S/C21H19N9O.H2S/c22-21-25-17-16(23-12-24-17)19(26-21)28-10-4-8-14(28)18-27-29-11-5-9-15(29)20(31)30(18)13-6-2-1-3-7-13;/h1-3,5-7,9,11-12,14H,4,8,10H2,(H3,22,23,24,25,26);1H2/t14-;/m0./s1
InChIKeyLMFLDPGISJNUMT-UQKRIMTDSA-N
MW447.53 g/mol
LogP2.19
Rot. Bonds3

About 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 159391912) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
PubChem CID159391912
Molecular FormulaC21H21N9OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
SMILESNc1nc(N2CCC[C@H]2c2nn3cccc3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.S
InChIInChI=1S/C21H19N9O.H2S/c22-21-25-17-16(23-12-24-17)19(26-21)28-10-4-8-14(28)18-27-29-11-5-9-15(29)20(31)30(18)13-6-2-1-3-7-13;/h1-3,5-7,9,11-12,14H,4,8,10H2,(H3,22,23,24,25,26);1H2/t14-;/m0./s1
InChIKeyLMFLDPGISJNUMT-UQKRIMTDSA-N
XLogP2.19
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
2-[(2S)-1-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158509052
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161196933
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645
3-(3-fluorophenyl)-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123594169
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158446003
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052606
5-chloro-2-[1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123160248
4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 118446040
4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118468920
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
2-[(2S)-1-(2-aminopyrido[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446074

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The IUPAC name of 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 159391912) is 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.
What is the SMILES notation for 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The canonical SMILES for 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is Nc1nc(N2CCC[C@H]2c2nn3cccc3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.S.
What is the InChIKey of 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
The InChIKey is LMFLDPGISJNUMT-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H19N9O.H2S/c22-21-25-17-16(23-12-24-17)19(26-21)28-10-4-8-14(28)18-27-29-11-5-9-15(29)20(31)30(18)13-6-2-1-3-7-13;/h1-3,5-7,9,11-12,14H,4,8,10H2,(H3,22,23,24,25,26);1H2/t14-;/m0./s1.
What are the key properties of 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?
2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 447.53 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 159391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).