7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one

C19H19ClN8OS — CID 70699420

IUPAC7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one
SMILESCCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1
InChIKeyQARZTJJXVNQVNZ-SECBINFHSA-N
MW442.94 g/mol
LogP2.49
Rot. Bonds4

About 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one

7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 70699420) has the molecular formula C19H19ClN8OS and a molecular weight of 442.94 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]-1H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one
PubChem CID70699420
Molecular FormulaC19H19ClN8OS
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one
SMILESCCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1
InChIKeyQARZTJJXVNQVNZ-SECBINFHSA-N
XLogP2.49
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one with MolForge

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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]-1H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one (CID 70699420) is 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one.
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]-1H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one is CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]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]-1H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is QARZTJJXVNQVNZ-SECBINFHSA-N. The full InChI is InChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/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]-1H-pyrido[2,3-b]pyrazin-2-one?
7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 442.94 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 70699420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).