N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine

C40H44F2N10O — CID 176766600

IUPACN'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCN)ncnc43)c(N3CCC[C@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C40H44F2N10O/c1-53-37-31(41)19-29(20-32(37)42)33-21-30(24-52-27-49-36-38(47-26-48-39(36)52)45-17-8-3-7-15-43)34(23-46-33)51-18-10-14-40(25-51,35-13-6-9-16-44-35)50-22-28-11-4-2-5-12-28/h2,4-6,9,11-13,16,19-21,23,26-27,50H,3,7-8,10,14-15,17-18,22,24-25,43H2,1H3,(H,45,47,48)/t40-/m1/s1
InChIKeyFWYJZKLGWXUYHD-RRHRGVEJSA-N
MW718.86 g/mol
LogP6.44
Rot. Bonds15

About N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine

N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine (PubChem CID 176766600) has the molecular formula C40H44F2N10O and a molecular weight of 718.86 g/mol. Its IUPAC name is N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine
PubChem CID176766600
Molecular FormulaC40H44F2N10O
Molecular Weight718.86 g/mol
Exact Mass718.37
IUPAC NameN'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCN)ncnc43)c(N3CCC[C@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C40H44F2N10O/c1-53-37-31(41)19-29(20-32(37)42)33-21-30(24-52-27-49-36-38(47-26-48-39(36)52)45-17-8-3-7-15-43)34(23-46-33)51-18-10-14-40(25-51,35-13-6-9-16-44-35)50-22-28-11-4-2-5-12-28/h2,4-6,9,11-13,16,19-21,23,26-27,50H,3,7-8,10,14-15,17-18,22,24-25,43H2,1H3,(H,45,47,48)/t40-/m1/s1
InChIKeyFWYJZKLGWXUYHD-RRHRGVEJSA-N
XLogP6.44
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine?
The IUPAC name of N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine (CID 176766600) is N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine is COc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCN)ncnc43)c(N3CCC[C@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F.
What is the InChIKey of N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine?
The InChIKey is FWYJZKLGWXUYHD-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H44F2N10O/c1-53-37-31(41)19-29(20-32(37)42)33-21-30(24-52-27-49-36-38(47-26-48-39(36)52)45-17-8-3-7-15-43)34(23-46-33)51-18-10-14-40(25-51,35-13-6-9-16-44-35)50-22-28-11-4-2-5-12-28/h2,4-6,9,11-13,16,19-21,23,26-27,50H,3,7-8,10,14-15,17-18,22,24-25,43H2,1H3,(H,45,47,48)/t40-/m1/s1.
What are the key properties of N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine?
N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine has a molecular weight of 718.86 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[[5-[(3R)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]pentane-1,5-diamine is sourced from PubChem (CID 176766600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).