2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide

C26H29FN8O — CID 19785273

IUPAC2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide
SMILESNc1ccccc1C(=O)NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29FN8O/c27-19-7-5-18(6-8-19)16-35-24-23(15-29-17-31-24)33-26(35)32-20-9-12-34(13-10-20)14-11-30-25(36)21-3-1-2-4-22(21)28/h1-8,15,17,20H,9-14,16,28H2,(H,30,36)(H,32,33)
InChIKeyFHNXAWWKCVPIOD-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.90
Rot. Bonds8

About 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide

2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide (PubChem CID 19785273) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide
PubChem CID19785273
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide
SMILESNc1ccccc1C(=O)NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29FN8O/c27-19-7-5-18(6-8-19)16-35-24-23(15-29-17-31-24)33-26(35)32-20-9-12-34(13-10-20)14-11-30-25(36)21-3-1-2-4-22(21)28/h1-8,15,17,20H,9-14,16,28H2,(H,30,36)(H,32,33)
InChIKeyFHNXAWWKCVPIOD-UHFFFAOYSA-N
XLogP2.90
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 67878780
1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 12891588
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine
CID 57233730
4-[[4-[[7-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]methyl]phenol
CID 19785252
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 164611895
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891570
4-[4-[(1-benzylbenzimidazol-2-yl)amino]piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 12891552

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide (CID 19785273) is 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide is Nc1ccccc1C(=O)NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide?
The InChIKey is FHNXAWWKCVPIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O/c27-19-7-5-18(6-8-19)16-35-24-23(15-29-17-31-24)33-26(35)32-20-9-12-34(13-10-20)14-11-30-25(36)21-3-1-2-4-22(21)28/h1-8,15,17,20H,9-14,16,28H2,(H,30,36)(H,32,33).
What are the key properties of 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide?
2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide has a molecular weight of 488.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 19785273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).