(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane

C18H21N5OS — CID 158883891

IUPAC(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane
SMILESCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S
InChIInChI=1S/C18H19N5O.H2S/c1-11-10-13-17(20-11)21-16(12-6-3-2-4-7-12)22-18(13)23-9-5-8-14(23)15(19)24;/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,19,24)(H,20,21,22);1H2/t14-;/m0./s1
InChIKeyJDJHCITVPKNUMH-UQKRIMTDSA-N
MW355.47 g/mol
LogP2.50
Rot. Bonds3

About (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane

(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane (PubChem CID 158883891) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

Compound Name(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane
PubChem CID158883891
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane
SMILESCc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S
InChIInChI=1S/C18H19N5O.H2S/c1-11-10-13-17(20-11)21-16(12-6-3-2-4-7-12)22-18(13)23-9-5-8-14(23)15(19)24;/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,19,24)(H,20,21,22);1H2/t14-;/m0./s1
InChIKeyJDJHCITVPKNUMH-UQKRIMTDSA-N
XLogP2.50
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methane;(2R)-1-(6-phenyl-2-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 159135141
2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetic acid;sulfane
CID 161407686
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
1-(5-phenyl-2H-triazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 72510858
2-[[6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-phenyl-7H-purin-8-yl]methoxy]acetic acid;sulfane
CID 158310498
1-(2-aminoquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 80765389
2-[4-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 110431089
(2R)-1-(2-thiophen-2-ylquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 2573801
(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58067491
1-(2-amino-6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 103323978
(2R)-1-(4-phenylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 34039994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane?
The IUPAC name of (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane (CID 158883891) is (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane.
What is the SMILES notation for (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane?
The canonical SMILES for (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane is Cc1cc2c(N3CCC[C@H]3C(N)=O)nc(-c3ccccc3)nc2[nH]1.S.
What is the InChIKey of (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane?
The InChIKey is JDJHCITVPKNUMH-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H19N5O.H2S/c1-11-10-13-17(20-11)21-16(12-6-3-2-4-7-12)22-18(13)23-9-5-8-14(23)15(19)24;/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,19,24)(H,20,21,22);1H2/t14-;/m0./s1.
What are the key properties of (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane?
(2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane has a molecular weight of 355.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 158883891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).