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

C19H20ClN9OS — CID 71562971

IUPAC7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4nc(N)n[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H20ClN9OS/c1-2-11-15(20)14-16(23-11)25-19(26-17(14)28-6-5-9(21)8-28)31-10-3-4-12-13(7-10)29(30)27-18(22)24-12/h3-4,7,9H,2,5-6,8,21H2,1H3,(H2,22,24,27)(H,23,25,26)/t9-/m1/s1
InChIKeyVAIVFGBUHRDSAV-SECBINFHSA-N
MW457.95 g/mol
LogP2.02
Rot. Bonds4

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

7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 71562971) has the molecular formula C19H20ClN9OS and a molecular weight of 457.95 g/mol. Its IUPAC name is 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID71562971
Molecular FormulaC19H20ClN9OS
Molecular Weight457.95 g/mol
Exact Mass457.12
IUPAC Name7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4nc(N)n[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H20ClN9OS/c1-2-11-15(20)14-16(23-11)25-19(26-17(14)28-6-5-9(21)8-28)31-10-3-4-12-13(7-10)29(30)27-18(22)24-12/h3-4,7,9H,2,5-6,8,21H2,1H3,(H2,22,24,27)(H,23,25,26)/t9-/m1/s1
InChIKeyVAIVFGBUHRDSAV-SECBINFHSA-N
XLogP2.02
TPSA149.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 71562971) is 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is CCc1[nH]c2nc(Sc3ccc4nc(N)n[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is VAIVFGBUHRDSAV-SECBINFHSA-N. The full InChI is InChI=1S/C19H20ClN9OS/c1-2-11-15(20)14-16(23-11)25-19(26-17(14)28-6-5-9(21)8-28)31-10-3-4-12-13(7-10)29(30)27-18(22)24-12/h3-4,7,9H,2,5-6,8,21H2,1H3,(H2,22,24,27)(H,23,25,26)/t9-/m1/s1.
What are the key properties of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 457.95 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 71562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).