2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one

C14H14ClN5O — CID 89371759

IUPAC2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(Cn2ccc3c(Cl)nc(N)nc32)c(C)c1=O
InChIInChI=1S/C14H14ClN5O/c1-7-5-17-10(8(2)11(7)21)6-20-4-3-9-12(15)18-14(16)19-13(9)20/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyOUIBPDBYVLEOQR-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.02
Rot. Bonds2

About 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 89371759) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID89371759
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(Cn2ccc3c(Cl)nc(N)nc32)c(C)c1=O
InChIInChI=1S/C14H14ClN5O/c1-7-5-17-10(8(2)11(7)21)6-20-4-3-9-12(15)18-14(16)19-13(9)20/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyOUIBPDBYVLEOQR-UHFFFAOYSA-N
XLogP2.02
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 89371759) is 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(Cn2ccc3c(Cl)nc(N)nc32)c(C)c1=O.
What is the InChIKey of 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is OUIBPDBYVLEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-7-5-17-10(8(2)11(7)21)6-20-4-3-9-12(15)18-14(16)19-13(9)20/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19).
What are the key properties of 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 303.75 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 89371759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).