N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

C25H19ClN4O — CID 4602454

IUPACN-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H19ClN4O/c1-31-22-13-12-18(26)14-21(22)29-24-23-20(17-8-4-2-5-9-17)15-30(25(23)28-16-27-24)19-10-6-3-7-11-19/h2-16H,1H3,(H,27,28,29)
InChIKeyDPNSIWVMELGVFK-UHFFFAOYSA-N
MW426.91 g/mol
LogP6.49
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine

N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4602454) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4602454
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIInChI=1S/C25H19ClN4O/c1-31-22-13-12-18(26)14-21(22)29-24-23-20(17-8-4-2-5-9-17)15-30(25(23)28-16-27-24)19-10-6-3-7-11-19/h2-16H,1H3,(H,27,28,29)
InChIKeyDPNSIWVMELGVFK-UHFFFAOYSA-N
XLogP6.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4602454) is N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(Cl)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DPNSIWVMELGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c1-31-22-13-12-18(26)14-21(22)29-24-23-20(17-8-4-2-5-9-17)15-30(25(23)28-16-27-24)19-10-6-3-7-11-19/h2-16H,1H3,(H,27,28,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 426.91 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4602454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).