methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane

C21H25N5O4S — CID 162051298

IUPACmethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
SMILESCOC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S
InChIInChI=1S/C21H23N5O4.H2S/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28;/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25);1H2
InChIKeyYYOTVBYAIKNPOH-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.88
Rot. Bonds7

About methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane

methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane (PubChem CID 162051298) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane.

Molecular Properties

Compound Namemethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
PubChem CID162051298
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Namemethyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
SMILESCOC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S
InChIInChI=1S/C21H23N5O4.H2S/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28;/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25);1H2
InChIKeyYYOTVBYAIKNPOH-UHFFFAOYSA-N
XLogP1.88
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
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
(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
2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
CID 158310498
(2S)-1-(2-phenylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 40810173
1-(5-phenyl-2H-triazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 72510858
1-(2-aminoquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 80765389
2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 10161770
(2R)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 2573801
(2S,4R)-4-methoxy-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 67562128
(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58067491
N-(2-methoxy-5-methylphenyl)-1-(2-pyridin-4-ylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 133307081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane?
The IUPAC name of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane (CID 162051298) is methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane.
What is the SMILES notation for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane?
The canonical SMILES for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane is COC(=O)COCc1cc2c(N3CCCC3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S.
What is the InChIKey of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane?
The InChIKey is YYOTVBYAIKNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4.H2S/c1-29-17(27)12-30-11-14-10-15-20(23-14)24-19(13-6-3-2-4-7-13)25-21(15)26-9-5-8-16(26)18(22)28;/h2-4,6-7,10,16H,5,8-9,11-12H2,1H3,(H2,22,28)(H,23,24,25);1H2.
What are the key properties of methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane?
methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane has a molecular weight of 443.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane is sourced from PubChem (CID 162051298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).