4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid

C45H48N16O3 — CID 118589947

IUPAC4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNc3nc(NCCCO)nc4c3ncn4C3CCCC3)cn2)c(Nc2nc(NCc3ccc(-n4cccn4)nc3)c3ncn(C4CCCC4)c3n2)c1
InChIInChI=1S/C45H48N16O3/c62-20-6-17-46-44-55-39(37-41(57-44)59(26-51-37)31-7-1-2-8-31)49-24-28-11-15-34(47-22-28)33-14-13-30(43(63)64)21-35(33)54-45-56-40(38-42(58-45)60(27-52-38)32-9-3-4-10-32)50-25-29-12-16-36(48-23-29)61-19-5-18-53-61/h5,11-16,18-19,21-23,26-27,31-32,62H,1-4,6-10,17,20,24-25H2,(H,63,64)(H2,46,49,55,57)(H2,50,54,56,58)
InChIKeyLOQAVLWSRJOGHF-UHFFFAOYSA-N
MW860.99 g/mol
LogP7.30
Rot. Bonds17

About 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid

4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid (PubChem CID 118589947) has the molecular formula C45H48N16O3 and a molecular weight of 860.99 g/mol. Its IUPAC name is 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid
PubChem CID118589947
Molecular FormulaC45H48N16O3
Molecular Weight860.99 g/mol
Exact Mass860.41
IUPAC Name4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNc3nc(NCCCO)nc4c3ncn4C3CCCC3)cn2)c(Nc2nc(NCc3ccc(-n4cccn4)nc3)c3ncn(C4CCCC4)c3n2)c1
InChIInChI=1S/C45H48N16O3/c62-20-6-17-46-44-55-39(37-41(57-44)59(26-51-37)31-7-1-2-8-31)49-24-28-11-15-34(47-22-28)33-14-13-30(43(63)64)21-35(33)54-45-56-40(38-42(58-45)60(27-52-38)32-9-3-4-10-32)50-25-29-12-16-36(48-23-29)61-19-5-18-53-61/h5,11-16,18-19,21-23,26-27,31-32,62H,1-4,6-10,17,20,24-25H2,(H,63,64)(H2,46,49,55,57)(H2,50,54,56,58)
InChIKeyLOQAVLWSRJOGHF-UHFFFAOYSA-N
XLogP7.30
TPSA236.45 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid (CID 118589947) is 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid is O=C(O)c1ccc(-c2ccc(CNc3nc(NCCCO)nc4c3ncn4C3CCCC3)cn2)c(Nc2nc(NCc3ccc(-n4cccn4)nc3)c3ncn(C4CCCC4)c3n2)c1.
What is the InChIKey of 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid?
The InChIKey is LOQAVLWSRJOGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N16O3/c62-20-6-17-46-44-55-39(37-41(57-44)59(26-51-37)31-7-1-2-8-31)49-24-28-11-15-34(47-22-28)33-14-13-30(43(63)64)21-35(33)54-45-56-40(38-42(58-45)60(27-52-38)32-9-3-4-10-32)50-25-29-12-16-36(48-23-29)61-19-5-18-53-61/h5,11-16,18-19,21-23,26-27,31-32,62H,1-4,6-10,17,20,24-25H2,(H,63,64)(H2,46,49,55,57)(H2,50,54,56,58).
What are the key properties of 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid?
4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid has a molecular weight of 860.99 g/mol, XLogP of 7.30, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[9-cyclopentyl-2-(3-hydroxypropylamino)purin-6-yl]amino]methyl]-2-pyridinyl]-3-[[9-cyclopentyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]amino]benzoic acid is sourced from PubChem (CID 118589947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).