5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile

C25H28N8O2 — CID 157042133

IUPAC5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@H]3CCOC3)n2)nc2ccc(Oc3ccnc(N)c3)c(C#N)c21
InChIInChI=1S/C25H28N8O2/c1-25(2,3)20-12-22(31-33(20)15-8-10-34-14-15)30-24-29-18-5-6-19(17(13-26)23(18)32(24)4)35-16-7-9-28-21(27)11-16/h5-7,9,11-12,15H,8,10,14H2,1-4H3,(H2,27,28)(H,29,30,31)/t15-/m0/s1
InChIKeyCYWBTDOSKLXVIU-HNNXBMFYSA-N
MW472.55 g/mol
LogP4.41
Rot. Bonds5

About 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile

5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile (PubChem CID 157042133) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
PubChem CID157042133
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@H]3CCOC3)n2)nc2ccc(Oc3ccnc(N)c3)c(C#N)c21
InChIInChI=1S/C25H28N8O2/c1-25(2,3)20-12-22(31-33(20)15-8-10-34-14-15)30-24-29-18-5-6-19(17(13-26)23(18)32(24)4)35-16-7-9-28-21(27)11-16/h5-7,9,11-12,15H,8,10,14H2,1-4H3,(H2,27,28)(H,29,30,31)/t15-/m0/s1
InChIKeyCYWBTDOSKLXVIU-HNNXBMFYSA-N
XLogP4.41
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-amine
CID 157041883
1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167577306
1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167651326
4-[2-[[5-tert-butyl-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 157041892
N-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-3-methoxypropanamide
CID 157042131
N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 169032841
N-[4-[2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 167708068
N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-7-chloro-1-methyl-6-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxyimidazo[4,5-b]pyridin-2-amine
CID 164560246
1-[4-(2-bromo-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]propan-2-one;1-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one;5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167583037
6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine
CID 157041590
N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 172834045
N-[4-[4-cyano-2-[(4,4-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157041541

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile (CID 157042133) is 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile is Cn1c(Nc2cc(C(C)(C)C)n([C@H]3CCOC3)n2)nc2ccc(Oc3ccnc(N)c3)c(C#N)c21.
What is the InChIKey of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?
The InChIKey is CYWBTDOSKLXVIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-25(2,3)20-12-22(31-33(20)15-8-10-34-14-15)30-24-29-18-5-6-19(17(13-26)23(18)32(24)4)35-16-7-9-28-21(27)11-16/h5-7,9,11-12,15H,8,10,14H2,1-4H3,(H2,27,28)(H,29,30,31)/t15-/m0/s1.
What are the key properties of 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile?
5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 157042133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).