2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C12H12Cl2N6O — CID 58278347

IUPAC2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(Cl)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C12H12Cl2N6O/c1-2-19-4-7(13)8(18-19)5-20-9(21)3-6-10(14)16-12(15)17-11(6)20/h4H,2-3,5H2,1H3,(H2,15,16,17)
InChIKeyCWUCGFFKUHAGAB-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.67
Rot. Bonds3

About 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278347) has the molecular formula C12H12Cl2N6O and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278347
Molecular FormulaC12H12Cl2N6O
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCn1cc(Cl)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)n1
InChIInChI=1S/C12H12Cl2N6O/c1-2-19-4-7(13)8(18-19)5-20-9(21)3-6-10(14)16-12(15)17-11(6)20/h4H,2-3,5H2,1H3,(H2,15,16,17)
InChIKeyCWUCGFFKUHAGAB-UHFFFAOYSA-N
XLogP1.67
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58278347) is 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCn1cc(Cl)c(CN2C(=O)Cc3c(Cl)nc(N)nc32)n1.
What is the InChIKey of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CWUCGFFKUHAGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N6O/c1-2-19-4-7(13)8(18-19)5-20-9(21)3-6-10(14)16-12(15)17-11(6)20/h4H,2-3,5H2,1H3,(H2,15,16,17).
What are the key properties of 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 327.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-7-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).