4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide

C34H36F2N8O3 — CID 162770798

IUPAC4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H36F2N8O3/c1-20(2)44-21(3)39-32-26(35)15-24(16-28(32)44)31-27(36)18-38-34(41-31)40-29-13-12-25(17-37-29)43(4)19-22-8-10-23(11-9-22)33(45)42-47-30-7-5-6-14-46-30/h8-13,15-18,20,30H,5-7,14,19H2,1-4H3,(H,42,45)(H,37,38,40,41)
InChIKeyFRNBBQPHEGBUGY-UHFFFAOYSA-N
MW642.71 g/mol
LogP6.62
Rot. Bonds10

About 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide

4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 162770798) has the molecular formula C34H36F2N8O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID162770798
Molecular FormulaC34H36F2N8O3
Molecular Weight642.71 g/mol
Exact Mass642.29
IUPAC Name4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H36F2N8O3/c1-20(2)44-21(3)39-32-26(35)15-24(16-28(32)44)31-27(36)18-38-34(41-31)40-29-13-12-25(17-37-29)43(4)19-22-8-10-23(11-9-22)33(45)42-47-30-7-5-6-14-46-30/h8-13,15-18,20,30H,5-7,14,19H2,1-4H3,(H,42,45)(H,37,38,40,41)
InChIKeyFRNBBQPHEGBUGY-UHFFFAOYSA-N
XLogP6.62
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide with MolForge

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Related Compounds

N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
4-[8-amino-3-[(3R)-1-(oxan-4-yl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137649100
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(2-methylpyridin-4-yl)benzamide
CID 46879438
US9718828, Example, 189
CID 71222841
US9718828, Example, 25
CID 71223219
US9718828, Example, 34
CID 71223444
US9718828, Example, 310
CID 89387293
US9718828, Example, 242
CID 89387538
US9758524, Example 114
CID 90186177
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463485
[4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]-2-fluorophenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 156907445
N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide
CID 162674903

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide (CID 162770798) is 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)Cc5ccc(C(=O)NOC6CCCCO6)cc5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is FRNBBQPHEGBUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O3/c1-20(2)44-21(3)39-32-26(35)15-24(16-28(32)44)31-27(36)18-38-34(41-31)40-29-13-12-25(17-37-29)43(4)19-22-8-10-23(11-9-22)33(45)42-47-30-7-5-6-14-46-30/h8-13,15-18,20,30H,5-7,14,19H2,1-4H3,(H,42,45)(H,37,38,40,41).
What are the key properties of 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 642.71 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 162770798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).