N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C25H19ClN4 — CID 4115346

IUPACN-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H19ClN4/c26-20-11-13-21(14-12-20)30-16-22(19-9-5-2-6-10-19)23-24(28-17-29-25(23)30)27-15-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H,27,28,29)
InChIKeyHLGIABKXTVQVPZ-UHFFFAOYSA-N
MW410.91 g/mol
LogP6.35
Rot. Bonds5

About N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4115346) has the molecular formula C25H19ClN4 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4115346
Molecular FormulaC25H19ClN4
Molecular Weight410.91 g/mol
Exact Mass410.13
IUPAC NameN-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C25H19ClN4/c26-20-11-13-21(14-12-20)30-16-22(19-9-5-2-6-10-19)23-24(28-17-29-25(23)30)27-15-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H,27,28,29)
InChIKeyHLGIABKXTVQVPZ-UHFFFAOYSA-N
XLogP6.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136490
1-[[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-2-ol
CID 4048400
N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136492
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
7-(4-chlorophenyl)-N-cyclopropyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50749551
7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 22590064
N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 51064985
7-(4-chlorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4257522
7-(4-fluorophenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3375228
1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
CID 21148495
N-(2,2-dimethoxyethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4125132

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4115346) is N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Clc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1.
What is the InChIKey of N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HLGIABKXTVQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4/c26-20-11-13-21(14-12-20)30-16-22(19-9-5-2-6-10-19)23-24(28-17-29-25(23)30)27-15-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H,27,28,29).
What are the key properties of N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.91 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4115346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).