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

C20H23N5O4S — CID 161407686

IUPAC2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane
SMILESNC(=O)C1CCCN1c1nc(-c2ccccc2)nc2[nH]c(COCC(=O)O)cc12.S
InChIInChI=1S/C20H21N5O4.H2S/c21-17(28)15-7-4-8-25(15)20-14-9-13(10-29-11-16(26)27)22-19(14)23-18(24-20)12-5-2-1-3-6-12;/h1-3,5-6,9,15H,4,7-8,10-11H2,(H2,21,28)(H,26,27)(H,22,23,24);1H2
InChIKeyVVBFKYONYVVJAX-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.79
Rot. Bonds7

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

2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane (PubChem CID 161407686) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane.

Molecular Properties

Compound Name2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane
PubChem CID161407686
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane
SMILESNC(=O)C1CCCN1c1nc(-c2ccccc2)nc2[nH]c(COCC(=O)O)cc12.S
InChIInChI=1S/C20H21N5O4.H2S/c21-17(28)15-7-4-8-25(15)20-14-9-13(10-29-11-16(26)27)22-19(14)23-18(24-20)12-5-2-1-3-6-12;/h1-3,5-6,9,15H,4,7-8,10-11H2,(H2,21,28)(H,26,27)(H,22,23,24);1H2
InChIKeyVVBFKYONYVVJAX-UHFFFAOYSA-N
XLogP1.79
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
CID 162051298
(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane
CID 158883891
2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
CID 158310498
methane;(2R)-1-(6-phenyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 159135141
(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)-1-(3-phenyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58067491
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane?
The IUPAC name of 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane (CID 161407686) is 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane.
What is the SMILES notation for 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane?
The canonical SMILES for 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane is NC(=O)C1CCCN1c1nc(-c2ccccc2)nc2[nH]c(COCC(=O)O)cc12.S.
What is the InChIKey of 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane?
The InChIKey is VVBFKYONYVVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4.H2S/c21-17(28)15-7-4-8-25(15)20-14-9-13(10-29-11-16(26)27)22-19(14)23-18(24-20)12-5-2-1-3-6-12;/h1-3,5-6,9,15H,4,7-8,10-11H2,(H2,21,28)(H,26,27)(H,22,23,24);1H2.
What are the key properties of 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane?
2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane has a molecular weight of 429.50 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane is sourced from PubChem (CID 161407686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).