4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine

C21H20ClN5O — CID 16667105

IUPAC4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
InChIKeyAMAPWHCRXIPWMV-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.40
Rot. Bonds4

About 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 16667105) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID16667105
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26)
InChIKeyAMAPWHCRXIPWMV-UHFFFAOYSA-N
XLogP4.40
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine (CID 16667105) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is AMAPWHCRXIPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-12-9-24-16(13(2)18(12)28-3)11-27-10-15(14-7-5-4-6-8-14)17-19(22)25-21(23)26-20(17)27/h4-10H,11H2,1-3H3,(H2,23,25,26).
What are the key properties of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 393.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 16667105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).