2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine

C22H22FN5 — CID 58803013

IUPAC2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCc1ccc(CNc2nc(-c3ccc(F)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H22FN5/c1-14(2)28-13-25-19-21(24-12-16-6-4-15(3)5-7-16)26-20(27-22(19)28)17-8-10-18(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,26,27)
InChIKeyYTBIAKOGBNGHOO-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.13
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 58803013) has the molecular formula C22H22FN5 and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID58803013
Molecular FormulaC22H22FN5
Molecular Weight375.45 g/mol
Exact Mass375.19
IUPAC Name2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCc1ccc(CNc2nc(-c3ccc(F)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H22FN5/c1-14(2)28-13-25-19-21(24-12-16-6-4-15(3)5-7-16)26-20(27-22(19)28)17-8-10-18(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,26,27)
InChIKeyYTBIAKOGBNGHOO-UHFFFAOYSA-N
XLogP5.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
CID 123605332
ethane;2-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine
CID 142869745
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
2-(2-aminopyrimidin-5-yl)-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994712
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 58803013) is 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine is Cc1ccc(CNc2nc(-c3ccc(F)cc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is YTBIAKOGBNGHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5/c1-14(2)28-13-25-19-21(24-12-16-6-4-15(3)5-7-16)26-20(27-22(19)28)17-8-10-18(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,26,27).
What are the key properties of 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 375.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 58803013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).