2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride

C26H28Cl2N4O2 — CID 44535081

IUPAC2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride
SMILESCOc1cccc(CNCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)c1.Cl
InChIInChI=1S/C26H27ClN4O2.ClH/c1-26(2,16-29-15-17-5-4-6-20(13-17)33-3)25-30-23(18-9-11-28-12-10-18)24(31-25)19-7-8-21(27)22(32)14-19;/h4-14,29,32H,15-16H2,1-3H3,(H,30,31);1H
InChIKeyUHMVCTTWSGHEPR-UHFFFAOYSA-N
MW499.44 g/mol
LogP6.00
Rot. Bonds8

About 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride

2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride (PubChem CID 44535081) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride
PubChem CID44535081
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride
SMILESCOc1cccc(CNCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)c1.Cl
InChIInChI=1S/C26H27ClN4O2.ClH/c1-26(2,16-29-15-17-5-4-6-20(13-17)33-3)25-30-23(18-9-11-28-12-10-18)24(31-25)19-7-8-21(27)22(32)14-19;/h4-14,29,32H,15-16H2,1-3H3,(H,30,31);1H
InChIKeyUHMVCTTWSGHEPR-UHFFFAOYSA-N
XLogP6.00
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride?
The IUPAC name of 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride (CID 44535081) is 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride.
What is the SMILES notation for 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride?
The canonical SMILES for 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride is COc1cccc(CNCC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)c1.Cl.
What is the InChIKey of 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride?
The InChIKey is UHMVCTTWSGHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2.ClH/c1-26(2,16-29-15-17-5-4-6-20(13-17)33-3)25-30-23(18-9-11-28-12-10-18)24(31-25)19-7-8-21(27)22(32)14-19;/h4-14,29,32H,15-16H2,1-3H3,(H,30,31);1H.
What are the key properties of 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride?
2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride has a molecular weight of 499.44 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-[(3-methoxyphenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol;hydrochloride is sourced from PubChem (CID 44535081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).