(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C20H20ClN7OS — CID 52920469

IUPAC(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C20H20ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKeyUIZFNZSXBOVZDP-LLVKDONJSA-N
MW441.95 g/mol
LogP3.04
Rot. Bonds4

About (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 52920469) has the molecular formula C20H20ClN7OS and a molecular weight of 441.95 g/mol. Its IUPAC name is (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID52920469
Molecular FormulaC20H20ClN7OS
Molecular Weight441.95 g/mol
Exact Mass441.11
IUPAC Name(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C20H20ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKeyUIZFNZSXBOVZDP-LLVKDONJSA-N
XLogP3.04
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 52920469) is (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is UIZFNZSXBOVZDP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1.
What are the key properties of (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 441.95 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 52920469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).