7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C23H23ClN4O — CID 4071497

IUPAC7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-15-9-10-18(11-20(15)24)28-12-19(17-7-5-4-6-8-17)21-22(25-14-26-23(21)28)27-16(2)13-29-3/h4-12,14,16H,13H2,1-3H3,(H,25,26,27)
InChIKeyPCUUNTQZZPOXNW-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.50
Rot. Bonds6

About 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4071497) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4071497
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCC(C)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C23H23ClN4O/c1-15-9-10-18(11-20(15)24)28-12-19(17-7-5-4-6-8-17)21-22(25-14-26-23(21)28)27-16(2)13-29-3/h4-12,14,16H,13H2,1-3H3,(H,25,26,27)
InChIKeyPCUUNTQZZPOXNW-UHFFFAOYSA-N
XLogP5.50
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4071497) is 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is COCC(C)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PCUUNTQZZPOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-15-9-10-18(11-20(15)24)28-12-19(17-7-5-4-6-8-17)21-22(25-14-26-23(21)28)27-16(2)13-29-3/h4-12,14,16H,13H2,1-3H3,(H,25,26,27).
What are the key properties of 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 406.92 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).