2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid

C24H24ClN5O3 — CID 129228507

IUPAC2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(NC(C)(C)C(=O)O)cc21
InChIInChI=1S/C24H24ClN5O3/c1-24(2,22(31)32)29-17-7-10-19-20(12-17)30(3)23(28-19)27-13-15-4-8-18(9-5-15)33-21-11-6-16(25)14-26-21/h4-12,14,29H,13H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyCRUZULLIJWMKMA-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.30
Rot. Bonds8

About 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid

2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid (PubChem CID 129228507) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid
PubChem CID129228507
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(NC(C)(C)C(=O)O)cc21
InChIInChI=1S/C24H24ClN5O3/c1-24(2,22(31)32)29-17-7-10-19-20(12-17)30(3)23(28-19)27-13-15-4-8-18(9-5-15)33-21-11-6-16(25)14-26-21/h4-12,14,29H,13H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyCRUZULLIJWMKMA-UHFFFAOYSA-N
XLogP5.30
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid (CID 129228507) is 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid is Cn1c(NCc2ccc(Oc3ccc(Cl)cn3)cc2)nc2ccc(NC(C)(C)C(=O)O)cc21.
What is the InChIKey of 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid?
The InChIKey is CRUZULLIJWMKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-24(2,22(31)32)29-17-7-10-19-20(12-17)30(3)23(28-19)27-13-15-4-8-18(9-5-15)33-21-11-6-16(25)14-26-21/h4-12,14,29H,13H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid?
2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid has a molecular weight of 465.94 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 129228507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).