2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane

C19H22N6O4S — CID 158310498

IUPAC2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
SMILESNC(=O)[C@@H]1CCCN1c1nc(-c2ccccc2)nc2nc(COCC(=O)O)[nH]c12.S
InChIInChI=1S/C19H20N6O4.H2S/c20-16(28)12-7-4-8-25(12)19-15-18(22-13(21-15)9-29-10-14(26)27)23-17(24-19)11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2,(H2,20,28)(H,26,27)(H,21,22,23,24);1H2/t12-;/m0./s1
InChIKeyGNPUOMOTMKSZLG-YDALLXLXSA-N
MW430.49 g/mol
LogP1.19
Rot. Bonds7

About 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane

2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane (PubChem CID 158310498) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane.

Molecular Properties

Compound Name2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
PubChem CID158310498
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
SMILESNC(=O)[C@@H]1CCCN1c1nc(-c2ccccc2)nc2nc(COCC(=O)O)[nH]c12.S
InChIInChI=1S/C19H20N6O4.H2S/c20-16(28)12-7-4-8-25(12)19-15-18(22-13(21-15)9-29-10-14(26)27)23-17(24-19)11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2,(H2,20,28)(H,26,27)(H,21,22,23,24);1H2/t12-;/m0./s1
InChIKeyGNPUOMOTMKSZLG-YDALLXLXSA-N
XLogP1.19
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane
CID 161407686
1-(5-phenyl-2H-triazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 72510858
methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
CID 162051298
(2S)-1-(2-phenylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 40810173
(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane
CID 158883891
methane;(2R)-1-(6-phenyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 159135141
(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58067491
1-(2-aminoquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 80765389
(2R)-1-(4-phenylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 34039994
2-(2-carbamoylpyrrolidin-1-yl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 43477869
(2R)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 2573801
1-(7-oxo-5-phenyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 166172003

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane?
The IUPAC name of 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane (CID 158310498) is 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane.
What is the SMILES notation for 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane?
The canonical SMILES for 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane is NC(=O)[C@@H]1CCCN1c1nc(-c2ccccc2)nc2nc(COCC(=O)O)[nH]c12.S.
What is the InChIKey of 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane?
The InChIKey is GNPUOMOTMKSZLG-YDALLXLXSA-N. The full InChI is InChI=1S/C19H20N6O4.H2S/c20-16(28)12-7-4-8-25(12)19-15-18(22-13(21-15)9-29-10-14(26)27)23-17(24-19)11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2,(H2,20,28)(H,26,27)(H,21,22,23,24);1H2/t12-;/m0./s1.
What are the key properties of 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane?
2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane has a molecular weight of 430.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane is sourced from PubChem (CID 158310498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).