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

C26H21ClN4 — CID 4558589

IUPACN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1
InChIInChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeyZJHSICYATOWUAW-UHFFFAOYSA-N
MW424.94 g/mol
LogP6.66
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4558589) has the molecular formula C26H21ClN4 and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4558589
Molecular FormulaC26H21ClN4
Molecular Weight424.94 g/mol
Exact Mass424.15
IUPAC NameN-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1
InChIInChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30)
InChIKeyZJHSICYATOWUAW-UHFFFAOYSA-N
XLogP6.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136492
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
N-benzyl-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4115346
N-(2,3-dihydrothiophen-5-ylmethyl)-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163681806
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240852
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
N-benzyl-7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4136490
N-benzyl-N-methyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4750281
7-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 22590064
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544
N-butyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 5067370

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4558589) is N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZJHSICYATOWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4/c1-18-7-5-12-22(13-18)31-16-23(20-9-3-2-4-10-20)24-25(29-17-30-26(24)31)28-15-19-8-6-11-21(27)14-19/h2-14,16-17H,15H2,1H3,(H,28,29,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 424.94 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4558589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).